Highlights of Energy Research and Applications (GERA) Talks @ APS 2020 March Meeting
American Physics Society (APS) March meeting is one of the largest physics meetings in the world. In 2020, the meeting was canceled due to concerns over the rapid spread of COVID-19.
To help the community quickly catch up on the work to be presented in this meeting, Paper Digest Team processed all talk abstracts, and generated one highlight sentence (typically the main topic) for each. Readers are encouraged to read these machine generated highlights / summaries to quickly get the main idea of each talk. This article is on the talks related to Energy Research and Applications (GERA).
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TABLE : Energy Research and Applications (GERA)
| Title | Authors | Highlight | Session | |
|---|---|---|---|---|
| 1 | High throughput theoretical and experimental screening of photocatalysts for water splitting | Fanghanel, Julian; Campbell, Quinn; Badding, Catherine; Wang, Huaiyu; Mondschein, Jared; Xiong, Yihuang; Hall, Nicole; Seth, Kriti; Villarino, Andrés; Quintana, Xavier; Rivera, Tiffany; Smith, Nathan; Penrod, Megan; Timrov, Iurii; Cococcioni, Matteo; Asem-Hiablie, Senorpe; Gopalan, Venkatraman; Abruña, Héctor; Schaak, Raymond; Dabo, Ismaila | We apply a high-throughput computational screening process with feedback from experimental results to identify promising photocatalysts for water splitting. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 2 | High-Throughput DFT of Solar Thermochemical Perovskite Oxides: Comparison of Computed and Experimental Thermodynamics | Baldassarri, Bianca; He, Jiangang; Wolverton, Christopher | Building on, and significantly extending, a previous HT-DFT study, we have confirmed the use of high throughput DFT as a reliable method for screening for potential candidates for water splitting reactions, while also demonstrating the importance of choosing the appropriate structure for the compound under investigation. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 3 | Increased Hydrogen Production of Perovskite Solar Thermochemical Water Splitters by Joint Reduction on A and B Sites | Bell, Robert; Shulda, Sarah; Plattenberger, Dan; Gopalakrishnan, Sai Gautam; Strange, Nicholas; Parilla, Philip; Carter, Emily; McDaniel, Anthony; Stechel, Ellen; Ginley, David | This work will demonstrate the effectiveness of dual site reduction as a design criterion for STCH material design. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 4 | Photocatalytic Reaction driven by hot electrons on Plasmon-resonant Grating Nanostructures | Wang, Yu; Aravind, Indu; Cai, Zhi; Shen, Lang; Gibson, George; Chen, Jihan; Wang, Bo; Shi, Haotian; Song, Boxiang; Guignon, Ernest; Cady, Nathaniel; Page, William; Pilar, Arturo; Cronin, Steve | We demonstrate hot electron injection in a Ag-based plasmon resonant grating nanostructure. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 5 | Using density functional theory to evaluate Ca-Ce-M-O (M = 3d transition metal) oxide perovskites for solar thermochemical applications | Gopalakrishnan, Sai Gautam; Stechel, Ellen; Carter, Emily | In this work, we explore the chemical space of Ca-Ce-M-O (M=3 d transition metal) oxide perovskites as potential STC candidates using density functional theory based calculations. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 6 | Nanoparticle Enhancement of Plasma-driven CO2 reduction to Higher-order Hydrocarbons | Yang, Sisi; Zhao, Bofan; Aravind, Indu; Cai, Zhi; Subramanian, Sriram; Gundersen, Martin; Cronin, Steve | By discharging ns high voltage pulses across an insulating substrate containing metal nanoparticles, we observe a significant enhancement in the generation of plasma through local field enhancement on the surface of the nanoparticles. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 7 | Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts | Biswas, Tathagata; Boland, Tara; Singh, Arunima | We study the quasiparticle bandstructure and excitonic properties of 52 selected materials. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 8 | Understanding the C1 Selectivity Descriptors in Electrochemical CO2 Reduction for Production of Solar Fuels | Bajdich, Michal; Tang, Michael T.; Peng, Hongjie; Schlexer Lamoureux, Philomena; Abild-Pedersen, Frank | In this study, we combine evidence from the experiments with a theoretical analysis of energetics to rationalize that not all steps in the reduction of CO2 are electrochemical. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 9 | CO2 conversion on defect-induced single-layer h-BN | Le, Duy; Jiang, Tao; Chagoya, Katerina; Nash, David; Blair, Richard; Rahman, Talat | In this talk, we will present results of a closely coupled computational and experimental effort that shows that reconfiguration of the frontier orbital in defect-laden hexagonal boron nitride ( dh-BN) can effectively activate the CO 2 molecule for hydrogenation. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 10 | Optimizing Power Output of Graphene Energy Harvesting | Harerimana, Ferdinand; Thibado, Paul | In this study we investigate the macroscopic models of graphene energy harvesting (GEH) with the goal of finding the output power optimal conditions. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 11 | Defect chemistry in La/Sr-based oxyhydrides | Rowberg, Andrew; Weston, Leigh; Van de Walle, Chris | We find that both oxyhydrides have high concentrations of point defects. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 12 | First-Principles Investigation of photo-induced structural change of WO3 | Kaneko, Masanori; Yamashita, Koichi | Therefore, in this study, tungsten oxide was investigated by performing first-principles calculations based on density functional theory and many-body perturbation theory. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 13 | Ab-initio investigation of a novel photocathode: bulk and surface properties of CuFeO2 | Ferri, Matteo; Elliott, Joshua; Farnesi Camellone, Matteo; Fabris, Stefano; Piccinin, Simone | In this work, we present a theoretical characterization of CFO based on the DFT+U approach and refined with hybrid calculations. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 14 | Linking Nanoscale Grain Boundary Composition and Energetic Properties in Ceramic Oxides | Boland, Tara; Singh, Arunima; Rez, Peter; Crozier, Peter | This study aims to predict the optimal dopants that, when present in high concentrations, increase the ionic conductivity across the GB. | Session 1: Energy Related Catalysis and Photo/Thermo effects |
| 15 | Anion charge dependent lithium ion diffusion in solids | Xu, Zhenming; Zhu, Hong | Our recent studies of the chalcopyrite-structured sulfides and non-spinel-structured halides show that the lithium-ion migration energy barrier can be effectively reduced by comprehensively regulating the anion charge and lithium-ion coordination environments. | Session 2: Energy Storage – Electrode Physics |
| 16 | Stable Ionic Conductive Layer on Si Nanoparticles inside Si/C Composite for High-Performance Lithium-Ion Battery Anode | Kim, Yong Su; Jung, Heechul; Park, Jucheol; Kim, Seong Heon | In this study, we developed a simple and effectual method to form the stable Li ionic conductive layers for Si-based LIB anode materials. | Session 2: Energy Storage – Electrode Physics |
| 17 | Creating a Chevrel Hybrid Mo6S8-ySey to Improve the Performance of Beyond Li-Ion Batteries | Juran, Taylor; Smeu, Manuel | Attempting to solve the energy crisis, we consider the use of beyond Li-ion batteries. | Session 2: Energy Storage – Electrode Physics |
| 18 | An in situ Study of Solid Electrolyte Interface (SEI) Formation on Tungsten Thin Film Electrodes by Neutron Reflectometry with Contrast Variation | Dura, Joseph; Rus, Eric | Tungsten, a non-Li-intercalating material, was used as the working electrode to greatly improve sensitivity to the SEI vs earlier studies. | Session 2: Energy Storage – Electrode Physics |
| 19 | Aqueous Solutions at Graphitic Interfaces: Effects of Charge Transfer, Ion Hydration, and Confinement on Interfacial Structure and Capacitance | Zhan, Cheng; Ceron, Maira; Hawks, Steven; Otani, Minoru; Wood, Brandon; Stadermann, Michael; Campbell, Patrick; Pham, Tuan Anh | We confirm that adsorption energy increases with ionic radius, while being highly dependent on pore size under confinement conditions. | Session 2: Energy Storage – Electrode Physics |
| 20 | Stone-Wales type defect induced performance enhancement in BC3 monolayer for Lithium-ion battery anode applications | Thomas, Siby; Zaeem, Mohsen | Based on first-principles density functional theory (DFT) simulations, we systematically explored the possibility of pristine and defective two-dimensional boron carbide (BC 3) monolayer for designing high-performance Li-ion battery (LIB) anodes. | Session 2: Energy Storage – Electrode Physics |
| 21 | Structures Properties of Li-S Redox Solid Products | Lau, Kah Chun; Guo, Qing; Pandey, Ravindra | In this talk, I will share with you some of our recent theoretical studies in Li-S redox solid products (e.g. Li 2S 2, Li 2S 3) structures properties using first-principles calculations that focus on the fundamental structure-property (e.g. thermodynamic stability, vibrational, mechanical and electronic properties) prediction of these new Li-S solid compounds. | Session 2: Energy Storage – Electrode Physics |
| 22 | Insights into the electrochemical behavior of layered oxides intercalated with Na or K | Kaufman, Jonas; Toriyama, Michael; Van der Ven, Anton | In both systems, we predict several families of stable hierarchical orderings made up of antiphase boundaries between similar ordered regions. | Session 2: Energy Storage – Electrode Physics |
| 23 | Computational modelling studies on discharge of nanoporous spinel LiMn2O4 | Ngoepe, Phuti | Simulated amorphisation recrystallisation methods [1], based on molecular dynamics methods, were used to generate nanoporous LixMn2O4 spinels of approximately 25000 atoms, with different pore sizes. | Session 2: Energy Storage – Electrode Physics |
| 24 | Influence of Structural Defects on the Electrochemical Properties of MnO2 in Rechargeable Zn/MnO2 Alkaline Batteries: An Ab Initio Study | Paudel, Nirajan; Ale Magar, Birendra; N. Lambert, Timothy; Vasiliev, Igor | We apply first-principles computational methods based on density functional theory to study the mechanism of hydrogen ion insertion into the crystal structures of pyrolusite (β), ramsdellite (R), and nsutite (γ) MnO 2 polymorphs containing oxygen and cation vacancies. | Session 2: Energy Storage – Electrode Physics |
| 25 | Novel states in transition metal oxides: a view based on high-efficiency RIXS of battery electrodes | Yang, Wanli | Such an approach drives the system into a highly oxidized states, which fundamentally leads to stability issues of the battery device. | Session 2: Energy Storage – Electrode Physics |
| 26 | Computational modeling of two-dimensional materials for sustainable energy storage | Datta, Dibakar; Sharma, Vidushi | In this talk, two important computational aspects of 2DM-based batteries are addressed – (i) 2DM-based anode materials, and (ii) 2DM as van der Waals (vdW) slippery interface. | Session 2: Energy Storage – Electrode Physics |
| 27 | Crosslinkable Nitroxide Radical Polymer for Energy Storage Applications | Wang, Shaoyang; Easley, Alexandra; Li, Fei; Lutkenhaus, Jodie | Here, we present a simple, post-synthetic route to crosslink PTMA while maintaining a relatively high discharge capacity. | Session 2: Energy Storage – Electrode Physics |
| 28 | Highly Mesoporous Carbon Aerogel as Catalyst Support in Proton Exchange Membrane Fuel Cells | Kim, Eric; Gu, Kevin; Sharma, Sunil; Bliznakov, Stoyan; Rafailovich, Miriam | In this study, we present a novel synthesis of highly mesoporous carbon aerogel via freeze-drying approach and investigate its application in the fuel cell. | Session 2: Energy Storage – Electrode Physics |
| 29 | High Ionic Conductivity Composite Solid-State Electrolytes | Marinero, Ernesto; Villa, Andres; Verduzco, Juan Carlos | We report on the development of a solid-state electrolyte (SSE) with high ionic conductivity, having physical properties that allow their ready integration into current battery devices whose fabrication is amenable to large scale manufacturing. | Session 3: Energy Storage – Electrolyte Physics |
| 30 | Understanding ionic diffusivity in (meta)stable (un)doped solid state electrolyte from first principles: A case study of LISICON (Li4SiO4) | Gill, Deepika | Here, we have studied ionic diffusion and it’s correlation with dopants/defects by taking LISICON (Li 4SiO 4) as a test case. | Session 3: Energy Storage – Electrolyte Physics |
| 31 | Design of the sodium ionic conductor for all-solid-state battery | Kawahara, Kazuyuki; Heguri, Satoshi | In the present study, we synthesize a new sodium-ion conductor using a mechanochemical technique and subsequent optimized thermal treatments. | Session 3: Energy Storage – Electrolyte Physics |
| 32 | First-principles study on electrode-contact chemical stability and Na ion dynamics of Na3SbS4 solid electrolyte for all-solid-state Na ion batteries | Jalem, Randy; Tateyama, Yoshitaka | In this talk, we present our results on thermodynamic and ion dynamics analyses of Na3SbS4 solid electrolyte using first-principles calculations. | Session 3: Energy Storage – Electrolyte Physics |
| 33 | Tracking structural dynamics in operando sodium ion batteries | Gorobtsov, Oleg; Hirsh, Hayley; Weinstock, Daniel; Bouck, Ryan; Sheyfer, Dina; Wang, Ziyi; Zhang, Minghao; Cha, Wonsuk; Harder, Ross; Meng, Shirley; Singer, Andrej | We have applied CXDI to sodium ion batteries in operando and obtained information about the evolution of planar and linear defects in the nanoparticles in Na-ion battery cathodes, offering insights in how to improve the performance of Na-ion batteries. | Session 3: Energy Storage – Electrolyte Physics |
| 34 | Prediction and analysis of a sodium ion electroltye: Li2Na2P2S6 | Li, Yan; Hood, Zachary; Holzwarth, Natalie A | Using density functional theory and density functional perturbation theory within the harmonic phonon approximation, we predict that the Na ion conductivity can be enhanced by alloying this electrolyte with Li to form Li 2Na 2P 2S 6 having the same C2/m structure with compacted a and b lattice constants. | Session 3: Energy Storage – Electrolyte Physics |
| 35 | Mg ion conducting solid polymer electrolyte for advanced energy storage system | Trivedi, Meeta; Albehaijan, Hamad; Kyu, Thein | Mg ion conducting solid polymer electrolyte for advanced energy storage system | Session 3: Energy Storage – Electrolyte Physics |
| 36 | AC conductivity studies of polyethylene oxide-garnet-type Li7La3Zr2O12 hybrid composite solid polymer electrolyte films | Bashiri, Parisa; Rao, T. Prasada Rao; Naik, Vaman; Nazri, Gholam Abbas; Naik, Ratna | We have investigated both AC dielectric permittivity and ionic conductivity of hybrid composite solid polymer electrolyte (CSPE) films (~100 mm) comprised of sub-micron sized aluminum substituted cubic Li 7La 3Zr 2O 12 (LLZO) particles dispersed in polyethylene oxide-LiClO 4 (PEO-LiClO 4) matrix with [EO]:[Li] = 15:1. | Session 3: Energy Storage – Electrolyte Physics |
| 37 | A solid 3D Li-S battery design via stacking 2D conductive microporous coordination polymers and amorphous Li-S layers | Gao, Guoping | In the current study, we theoretically test a compact solid 3D design (more like a Li-ion battery cathode than a conventional Li-S cathode) consisted of a sandwich structure alternating between the 2D Mn-HAB layer and amorphous Li-S layer. | Session 3: Energy Storage – Electrolyte Physics |
| 38 | First Principles Study of Electrolyte Interactions in Calcium Ion Batteries | Young, Joshua; Kulick, Peter; Juran, Taylor; Smeu, Manuel | In this work we use density functional theory (DFT) and ab initio molecular dynamics (AIMD) calculations to study the interaction of these solvents, including ethylene carbonate (EC), propylene carbonate (PC), and tetrahydrofuran (THF), with Ca ions and investigate their breakdown on the anode surface. | Session 3: Energy Storage – Electrolyte Physics |
| 39 | Proton conductivity mechanism of liquid imidazole – an ab initio molecular dynamics study | Long, Zhuoran; Atsango, Austin; Napoli, Joe; Markland, Thomas; Tuckerman, Mark | Proton conductivity mechanism of liquid imidazole – an ab initio molecular dynamics study | Session 3: Energy Storage – Electrolyte Physics |
| 40 | Smart power system: Tuning energy storage by electrophoretic repositioning of TiO2 nanoparticles in electrolytes. | Acharya, Biplav; Seed, Caitlin; Krim, Jacqueline | This study shows that TiO 2 NPs are intrinsically capable of being a component of a “smart power” system, designed to deliver variable power commensurate with a fluctuating demand. | Session 3: Energy Storage – Electrolyte Physics |
| 41 | Ab Initio Study of the Discharge Mechanism of Bi- and Cu- Modified MnO2/Zn Rechargeable Batteries. | Ale Magar, Birendra; Paudel, Nirajan; N. Lambert, Timothy; Vasiliev, Igor | We applied first-principles computational methods based on density functional theory to study the discharge mechanism of Bi- and Cu-modified δ-MnO 2 electrodes in rechargeable Zn/MnO 2 batteries. | Session 3: Energy Storage – Electrolyte Physics |
| 42 | Ab initio Analysis of Membrane Stability in Alkaline Environments: a Joint Density Functional Theory (JDFT) Study | Tader, Mariel; You, Wei; Coates, Geoffrey; Arias, Tomas | In this later regard, we find that the choice of a first-principles joint-density functional theory (JDFT) description of the solvent and consideration of the impact of the hydrophobic regions of the membrane are critical to understanding the polymer degradation process. | Session 3: Energy Storage – Electrolyte Physics |
| 43 | Enhancement of Quaternized Ammonium Polyaromatic Anion Membrane Performance in Alkaline Fuel Cells by Deposition of Graphene Oxide and Catalyst Ink Optimization | Rao, Avinash; Han, Michael; Bian, Carter; Rafailovich, Miriam; Bliznakov, Stoyan | By varying the composition of the catalyst ink, we demonstrated a 453% increase in power per milligram platinum (PPMP) from 58% ionomer by mass to 20% ionomer by mass. | Session 3: Energy Storage – Electrolyte Physics |
| 44 | Towards high power density, high efficiency thermophotovoltaic energy conversion system in the near field | Mittapally, Rohith; Zhu, Linxiao; Fiorino, Anthony; Thompson, Dakotah; Meyhofer, Edgar; Reddy, Pramod | Towards high power density, high efficiency thermophotovoltaic energy conversion system in the near field | Session 4: Energy-related Thermal Phenomena |
| 45 | Highly Efficient Solar Steam Generation by Glassy Carbon Foam Coated with Two-Dimensional Metal Chalcogenides | Tahir, Zeeshan; Kim, Sungdo; Ullah, Farman; Jang, Joon; Kim, Yong Soo | Highly Efficient Solar Steam Generation by Glassy Carbon Foam Coated with Two-Dimensional Metal Chalcogenides | Session 4: Energy-related Thermal Phenomena |
| 46 | Highly Efficient TiO2 Nanorods@CF based Solar Steam Generator | Kim, Sungdo; Tahir, Zeeshan; Nguyen, Anh; Park, Jongwoo; Kim, Yong Soo | Herein, we report styrofoam supported solar steam generator (SSG) comprised of glassy carbon foam (CF) covered with TiO 2 nanorods (TNRs). | Session 4: Energy-related Thermal Phenomena |
| 47 | Continuum Model of Underground Thermal Energy Storage Applied to Efficiency Optimization | Carlsson, Anders | I develop an approach to modeling BTES that is simpler than existing approaches that use either embedded symmetrized borehole temperature fields or explicit simulation of the full 3d geometry. | Session 4: Energy-related Thermal Phenomena |
| 48 | Rattling-Induced Ultralow Lattice Thermal Conductivity in Simple Systems | Juneja, Rinkle; Singh, Abhishek | To carry forward the advantages of rattling to simple crystal systems, we explored it in simpler cubic compounds AgIn 5S 8 and CuIn 5S 8. | Session 4: Energy-related Thermal Phenomena |
| 49 | On photon thermal Hall effect and persistent heat current in radiative heat transfer | Guo, Cheng; Guo, Yu; Fan, Shanhui | We show that the photon thermal Hall effect is not a uniquely nonreciprocal effect; it can arise in some reciprocal systems with broken mirror symmetry. | Session 4: Energy-related Thermal Phenomena |
| 50 | Self-sustaining Thermophotonic Circuits | Zhao, Bo; Buddhiraju, Siddharth; Santhanam, Parthiban; Chen, Kaifeng; Fan, Shanhui | As a result, we propose a self-sustaining thermophotonic circuit where the steady-state power density can exceed thermophotovoltaic systems by many orders of magnitude. | Session 4: Energy-related Thermal Phenomena |
| 51 | Demonstration of thermal energy conversion though radiating optical rectennas for night harvesting applications | Belkadi, Amina; Moddel, Garret | We present a new approach using radiating optical rectennas – femtosecond-fast metal-insulator-metal (MIM) diodes and micron-scale antennas – to overcome the limitations of low efficiency for low temperature differences (< 100 °C). | Session 4: Energy-related Thermal Phenomena |
| 52 | Relaxor-ferroelectrics: An efficient material for waste-heat harvesting | Sharma, Amrit; Behera, Makhes; Pradhan, Sangram; Bonner, Carl; Bahoura, Messaoud | The need for efficient energy utilization is driving research to harvest waste-heat, which is ubiquitous, abundant, and free. | Session 4: Energy-related Thermal Phenomena |
| 53 | Inorganic Multilayer Emitter for Passive Daytime Radiative Cooling | Chae, Dongwoo; Jung, Pil-Hoon; Son, Soomin; Liu, Yuting; Lee, Heon | In this study, Ag/Al 2O 3/Si 3N 4/SiO 2 multilayer structure was suggested and optimized by Particle Swarm Optimization (PSO). | Session 4: Energy-related Thermal Phenomena |
| 54 | Low-temperature heat conduction in the Metal-Organic Framework Perovskite [C(NH$_2$)$_3$]Ni(HCOO)$_3$ | Shukla, Dharmendra; Carlino, Thomas; Scott, Amy; Cohn, Joshua | We report thermal conductivity ($\kappa$) measurements on single crystals of the metal-organic framework perovskite compound [C(NH$_2$)$_3$]Ni(HCOO)$_3$ in the temperature range 5K~$\le T\le$~300K. | Session 4: Energy-related Thermal Phenomena |
| 55 | Radiative Cooling Under an Urban Glow and a Narrow View of the Sky | Mandal, Jyotirmoy; Raman, Aaswath | We show that by using common materials with selective LWIR emittances, walls and roofs can radiatively cool to considerably lower temperatures than achievable by using traditional broadband emitters like paints. | Session 4: Energy-related Thermal Phenomena |
| 56 | Neutron studies of the structure and dynamics of barocaloric Ammonium Sulfate | Walker, Helen; Meijer, Bernet; Cai, Guanqun; Yuan, Shurong; Demmel, Franz; Playford, Helen; Phillips, Anthony | We will present our neutron scattering experiments (total scattering, INS and QENS) probing the structure and dynamics of this material, which aim to identify the characteristics responsible for its exceptional barocaloric behaviour; and hence create a roadmap to develop new barocaloric materials and optimise their properties. | Session 4: Energy-related Thermal Phenomena |
| 57 | A new source of thermal power | Gikunda, Millicent; Thibado, Paul | I model one ripple as a Brownian particle in a double well potential with a minimum energy which corresponds to a ripple with concave and convex curvature. | Session 4: Energy-related Thermal Phenomena |
| 58 | Devlopment of a Machine-Learned Density Functional Tight Binding for TiH2 Bulk and Surface Chemistry | Goldman, Nir | In this work, we discuss our ChIMES/DFTB models for TiH 2, and show its accuracy for both bulk and surface properties. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 59 | Molecular Dynamics Modeling of Plasma Material Interactions using Machine Learned Interatomic Potentials | Cusentino, Mary Alice; Wood, Mitchell; Thompson, Aidan | In this work, we have developed a machine learned Spectral Neighbor Analysis Potential (SNAP) for W-Be and used this potential to study beryllium implantation in tungsten. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 60 | Machine learning modeling of the Curie temperature for ferromagnetic intermetallics | Zhang, Hongbin; Long, Teng; Fortunato, Nuno; Zhang, Yixuan; Gutfleisch, Oliver | In this talk, a random forest model is trained to classify ferromagnetic and antiferromagnetic orderings and to predict the transition temperature (T C) of the ferromagnets, using 2805 known intermetallic compounds. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 61 | Comparison of Classical Molecular Dynamics and Ab initio Molecular Dynamics with Different Equilibration Methods for Modeling Solvent – Lithium Salt Systems in Lithium Air Batteries | Crabb, Emily; France-Lanord, Arthur; Leverick, Graham; Stephens, Ryan; Shao-Horn, Yang; Grossman, Jeffrey | We therefore modeled the clustering of lithium salt molecules in solvent without LiO 2 present with explicit solvent calculations using both classical and ab initio molecular dynamics simulations. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 62 | Benchmarking SCAN functional for two-dimensional crystal structures | Chaney, Gracie; Wines, Daniel; Kropp, Jaron; Ersan, Fatih; Ataca, Can | In this study, we provide a comprehensive set of data obtained by SCAN, hybrid functionals (HSE), and PBE. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 63 | Theoretical study on the electric-double layer formed at interlayer of transition-metal-carbide MXene by quantum-classical hybrid interface simulation | Ando, Yasunobu; Okubo, Masashi; Otani, Minoru; Yamada, Atsuo | Here, we performed a microscopic theoretical analysis of the electric-double layer capacitance in the interlayer nanospace of the MXene electrode by combining first-principles calculations and implicit solvation theory named 3D-RISM method[1]. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 64 | First-principles analysis of band offsets, phase stability, and alkali incorporation in (Ag,Cu)(In,Ga)Se2 solar cells | Sopiha, Kostiantyn; Larsen, Jes; Keller, Jan; Edoff, Marika; Platzer-Björkman, Charlotte; Persson, Clas; Scragg, Jonathan | In this work, we investigate the fundamental origin of these improvements by performing detailed first-principles analysis of ACIGS alloys. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 65 | Accelerated Discovery of Efficient Solar Cell Materials Using Quantum and Machine-Learning Methods | Tavazza, Francesca; Choudhary, Kamal | Here, we present the largest inorganic solar cell material search till date using density functional theory (DFT) and machine-learning approaches. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 66 | Electrical property dominated promising half-Heusler thermoelectrics through high-throughput material computations | Guo, Shuping; Jia, Tiantian; Anand, Shashwat; Zhang, Yongsheng; Snyder, Jeff | Scrutinizing their electronic structures, we find that the cooperative effects of high band degeneracy, small deformation potential, light band, and large phonon velocity contribute to the large power factor. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 67 | Computational Discovery of an Enormous Class of Stable Quaternary Chalcogenides with Very Low Lattice Thermal Conductivity | Pal, Koushik; Wolverton, Christopher | Here, we present an enormous class of thermodynamically stable quaternary chalcogenides AMM’Q 3 (A=Alkali, alkaline earth, post transition metals; M,M’=transition metals, lanthanides; Q= chalcogens) that possess intrinsically low κ l using high-throughput DFT calculations. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 68 | Electron-phonon scattering effects on the transport properties of ZrS2 from first-principles | Mori, Hitoshi; Ochi, Masayuki; Kuroki, Kazuhiko | Since understanding the inter-valley scattering effect on the transport properties may provide a clue toward designing materials with higher thermoelectric efficiency, in the present study, we perform DFT calculations and calculate the electronic transport properties by considering the electron-phonon scattering effect using the EPW code [2]. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 69 | Li and Na migration in Guest-free, type I clathrates evaluated via ab initio methods | Peng, Xihong; Dopilka, Andrew; Chan, Candace | Local energy minima of Li/Na locations inside the clathrates were determined, the Li/Na migration paths/barriers were calculated using nudged elastic band method. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 70 | Effect of Bulk Diffusivities of Co-solvents on the Microscopic Dynamics of an Ionic Liquid | Osti, Naresh; Matsumoto, Ray; Thompson, Matthew; Cummings, Peter; Tyagi, Madhusudan; Mamontov, Eugene | Here, using different neutron scattering spectrometers and molecular dynamics simulation, we showed a presence of a phase separation into an ionic liquid-rich and a solvent-rich phase of 1-butyl-3-methyl-imidazolium bis(trifluromethylsulfonyl)imide, [Bmim + ][TFSI −], mixed with four different co-solvents of nearly the same dipole moment, where we observed a scaling of long-range translational mobility of the [Bmim +] cation with the bulk diffusivities of the organic solvents. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 71 | Properties of V2O5 polymorphs from first principles | Kasthurirengan, Sakthi; Peelaers, Hartwin | We provide such understanding by employing density functional theory (DFT) calculations based on hybrid functionals. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 72 | Computational Design and Study of Small D-A Type Organic Molecule with Ambipolar Characteristics and Rich Linear and Non-Linear Optical Properties | Chakraborty, Dwaipayan; Johari, Priya | In this effort, we therefore rationally designed a promising Donor(D)-π-Acceptor(A) (i.e, push-pull) type molecule NNDM-NH 2, a trans-stilbene derivative. | Session 5: Machine Learning and Computational Modeling for Energy Materials |
| 73 | Improved light outcoupling by spontaneously formed nanostructured micro-islands in perovskite films | Kumar, Jitendra; Kumar, Ramesh; Frohna, Kyle; Moghe, Dhanashree; Kabra, Dinesh; Stranks, Sam; Bag, Monojit | We have observed that the presence of MIs shows 7 fold increased photoluminescence (PL). | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 74 | Optimized fabrication of nanoporous membranes for osmotic power generation | Yazda, Khadija; Zhang, Yuning; Grutter, Peter; Reisner, Walter | Here, leveraging our breakthrough tip-controlled local breakdown (TCLB) pore fabrication approach, we demonstrate high osmotic power density comparable to the density obtained with atomically thin 2D materials, yet with a scalable hybrid hBN/SiN membrane. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 75 | Toward understanding of a mechanism for electrical current generation from ionic water flow using metal nanofilms | Kim, Jeongmin; Boamah, Davis; Lozier, Emilie; Walker, Catherine; Geiger, Franz; Miller, Thomas | In this poster, we present simulation and theoretical approaches to understand and design the connections between microscopic variables and device-level observables. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 76 | A theoretical upper bound on gas deliverable capacity via pressure-swing adsorption in nanoporous materials | Pommerenck, Jordan; Simon, Cory; Roundy, David | Here, we present a theoretical upper bound on the deliverable capacity via an isothermal pressure-swing storage. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 77 | Effective electrical conductivity of nanocarbon-metal composites made by the electrocharging assisted process | Klingshirn, Christopher; Palughi, Andrew; Ge, Xiaoxiao; Morales, Madeline; Ye, Jessica; Shumeyko, Christopher; Çağin, Tahir; Salamanca-Riba, Lourdes | This work combines fundamental assumptions about the nature of covetics, specifically a tightly bound metal-carbon interface, with a simple effective-medium model to estimate the bulk conductivity of ideal Al and Cu covetics with randomly distributed graphene nanoribbons. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 78 | Optimizing the role of impact ionization in conventional insulators | Manousakis, Efstratios | Specifically, we study the case of hybridization of localized orbitals with more dispersive bands near the Fermi level, where the generated multiple carriers, which ultimately decay to the edges of the dispersive bands by means of IA processes, acquire lighter mass and this could allow their more efficient separation before recombination. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 79 | A Molecular Dynamics Study of Silicon Nanowire/Silica Aerogel Nanocomposite Thermal Conductivity | Sedeeqi, Mitra; White, Bruce | In this work, Reverse Non-Equilibrium Molecular Dynamics (RNEMD) is applied to study the thermal conductivity of silicon-silica aerogel nanocomposites. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 80 | Brownian Ratchets as Non-Traditional Energy Harvesters | Cho, Anthony; Pattanayak, Arjendu | We seek to harness non-traditional forms of energy such as vibrations and blackbody radiation via Brownian ratchets. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 81 | Elemental Additions to Enhance Precipitate Formation in Superalloys | Whitaker, Tyler; Bekker, Brayden; Oliver, Hayden; Hart, Gus | Using the Moment Tensor Potential (MTP) framework, we explore fourth element additions to these new ternary systems. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 82 | Proficient quantum energy storage for in-plane microsupercapacitor using hybrid nanocomposite | Talukdar, Meenakshi; Behera, Sushant Kumar; Deb, Pritam | Our study has reported a novel concept of achieving synergic effect of both EDLC and pseudocapacitive in 2D architecture with ultra-high energy density and high capacitive retention, catering the need of fast growing energy demands in portable miniaturized storage device. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 83 | Control of Quantum Energy Transport by Environmental Engineering | Uchiyama, Chikako | To overcome the difficulty, we propose another way to control energy transport by an active control on environment. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 84 | Stability of dynamically disordered materials from ab initio molecular dynamics | Simak, Sergei; Klarbring, Johan | We have introduced a method that offers a solution [1]. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 85 | Framework Materials as Porous Liquids | Mow, Rachel; Braunecker, Wade; Gennett, Thomas | This work presents a new type of tunable organic porous liquid that can be used for gas storage and separation. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 86 | Order in the ground state of a simple cubic dipole lattice in an external field | Ashhab, Sahel; Carignano, Marcelo; Madjet, Mohamed El-Amine | Motivated by the presence of a lattice of rotating molecular dipoles in the high-temperature phase of methylammonium lead iodide, we investigate the ground state of a simple cubic lattice of dipoles interacting with each other via the dipole-dipole interaction and with an external field via the standard, linear dipole-field interaction. | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 87 | Kepler’s Laws and Elliptic path might suggest that nature uses the function of TIME to provide needed energy for its accelerated motion | Hanna, Ibrahim | Kepler’s Laws and Elliptic path might suggest that nature uses the function of TIME to provide needed energy for its accelerated motion | Session 6: Miscellaneous Energy-related Materials, Concepts and Phenomena |
| 88 | Chemical trends of absolute volume deformation potentials of all-inorganic ABX3 halide perovskites | Wang, Shanshan; Huang, Menglin; Chen, Shiyou | We systematically calculate the valence band maximum (VBM) and conduction band minimum (CBM) AVDPs of all-inorganic ABX 3-type perovskites (where A = K, Rb, Cs; B = Ge, Sn, Pb; X = Cl, Br, I) in cubic structure using ab-initio calculation methods. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 89 | Relative stability of perovskite and non-perovskite phases of inorganic trihalogeno germanates. | Lambrecht, Walter; Radha, Santosh | Here we focus on (Cs,Rb)GeX 3 compounds which exist either in a rhombohedrally distorted ferroelectric perovskite phase exhibiting cornersharing octahedra or a monoclinic and various orthorhombic phases with edge-sharing octahedra. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 90 | Contrasting GGA and hybrid functionals description of dynamic properties of CsPbI3 | Kachmar, Ali; Carignano, Marcelo | In this work we present a comparison between PBE and HSE functionals for the anharmonicity of the halide atoms at high temperature. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 91 | Carrier Dynamics and Recombination in Low-Dimensional Halide Perovskites: Role of Structural Fluctuations | Ghosh, Dibyajyoti; Neukirch, Amanda; Tretiak, Sergei | [2,3] Our work revealed that stacking of the spacer cations, and halogen composition of the inorganic layers substantially tune the PLQY of these materials. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 92 | Tailoring structural transitions in layered 2D perovskites using light | Li, Wenbin; Zhang, Hao; Sidhik, Siraj; Kanatzidis, Mercouri; Even, Jacky; Blancon, Jean-Christophe; Mohite, Aditya | We propose a new microscopic model to explain the evolution of the structure and optoelectronic properties under an external stimulus. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 93 | Optimization of recombination region within inorganic perovskite light emitting diodes | Gray, Lindsey; Yan, Xiaoheng; Zhang, Xiang; Carroll, David | In this work we examine the use of various organic layers, such as poly-TPD, in barrier formation and recombination zone stability. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 94 | Origin of Anomalous Capacitive Behaviour in Perovskite Light Emitting Diodes | Kumar, Ramesh; Kumar, Jitendra; Srivastava, Priya; Bag, Monojit | We have proposed a possible model responsible for anomalous capacitive behaviour and its correlation with active layer morphology in PeLEDs. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 95 | Identifying electronic descriptors to predict work functions of perovskite electrodes | Xiong, Yihuang; Chen, Weinan; Guo, Wenbo; Wei, Hua; Dabo, Ismaila | We address this problem with a focus on perovskite oxides (ABO 3) in the metastable cubic phase by enumerating the possible compositions for A- and B-site cations. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 96 | Modeling the dynamics of interacting defects, charge carriers, and excitons in perovskite solar cells | Sanborn, Barbara; Shaik, Abdul; Vasileska, Dragica | This talk presents calculations based on a theoretical model that includes the dynamics of excitons, free charge carriers, and electrically active defects, to study the stability of perovskite solar cells. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 97 | The interplay of bulk and interfacial dynamics in methylammonium lead triiodide perovskite solar cells revealed via current noise spectroscopy | Davenport, Kevin; Hayward, Mark; Rogachev, Andrey | Under illumination, we find near-full-scale shot noise (Fano factor F ~ 1), indicating the dominance of a single element in the device stack. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 98 | Understanding the role of Sn substitution and Pb vacancy in FAPbBr3 perovskites: A hybrid functional study | Jain, Manjari; Bhattacharya, Saswata | We address here the role of Sn substitution and Pb-Vc in regulating stability using state-of-the-art hybrid density functional theory. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 99 | Absence of large valence band Rashba splitting in metal halide perovskites | Rader, Oliver; Sajedi, Maryam; Krivenkov, Maxim; Marchenko, Dmitry; Varykhalov, Andrei; Sánchez-Barriga, Jaime; Chandran, Anoop; Aguilera, Irene | We present precise ARPES band dispersion measurements of methylammonium lead bromide and cesium lead bromide to show that a Rashba effect of the reported size does not exist. | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 100 | Simulations of the electronic stopping power in perovskites | Borunda, Mario | We use time-dependent density functional theory to calculate electronic stopping power in triple-cation perovskites (formamidinium, methylammonium, and cesium). | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 101 | Role of Cu deficient layer in chalcopyrite based solar cells | Sharan, Abhishek; Varley, Joel; Janotti, Anderson | We calculate band offsets between the OVCs and defect-free chalcopyrite Cu and Ag based compounds (ABX 2 where A = Cu, Ag; B = In, Ga, Al and X = S, Se). | Session 7: Perovskites and Chalcopyrites for Energy Applications |
| 102 | Role of defects in MAPbI3 to modulate optical absorption, and solar efficiency | Basera, Pooja; Bhattacharya, Saswata | To avoid lead-toxicity, the role of Sn-substitution and Pb-vacancy (Pb-■) is addressed in regulating the stability and solar cell efficiency of MAPb 1-X-YSn X■ YI 3 perovskite using hybrid density functional theory (DFT). | Session 8: Photovoltaic Materials and Phenomena |
| 103 | Engineering Photovoltaic Response of 2D Ruddlesden-Popper Perovskite using Plasmonics. | Gupta, Yashika; KUMAR, ANSHUMAN | In this work, we propose use of plasmonics as an efficient method to improve the efficiency 2D Ruddlesden Popper perovskite solar cell. | Session 8: Photovoltaic Materials and Phenomena |
| 104 | Scaling law for excitons in layered 2D perovskites systems: Dion-Jacobson (DJ) phases and Alternating Cation in the Interlayer space (ACI) phases | Zhang, Hao; Sidhik, Siraj; Li, Wenbin; Even, Jacky; Blancon, Jean-Christophe; Mohite, Aditya | Here, using optical spectroscopy, we perform detailed studies of the optical and electronics properties on DJ and ACI systems, such as exciton fine structure, electron-phonon coupling and defect states, and demonstrate their scaling behavior with quantum well thickness. | Session 8: Photovoltaic Materials and Phenomena |
| 105 | Increasing open-circuit voltage in CdTe solar cells through passivation of the previously inaccessible front interface | McGott, Deborah; Samoilenko, Yegor; Fluegel, Brian; Wolden, Colin; Reese, Matthew | Here, we use a novel thermo-mechanical liftoff technique to expose the buried front interface, then passivate the surface to improve minority carrier lifetime measured using time-resolved photoluminescence (TRPL). | Session 8: Photovoltaic Materials and Phenomena |
| 106 | Valley Photovoltaics: Experimental Evidence for a Practical Route towards the Realization of the Hot Carrier Solar Cell | Dorman, Kyle; Esmaielpour, Hamidreza; Ferry, David; Mishima, Tetsuya; Santos, Michael; Whiteside, Vincent; Sellers, Ian | We demonstrate proof-of-principle results for an InGaAs/AlInAs heterojunction solar cell that shows an operating voltage (~1.4 eV) in excess of the InGaAs absorber bandgap (0.75 eV) under 1-sun AM 1.5G. Hot carriers are confirmed in simultaneous monochromatic current–voltage and photoluminescence measurements. | Session 8: Photovoltaic Materials and Phenomena |
| 107 | PMEG and PMPG (plasmonic multi-electron and multi-photon generation) for PV | Hayes, Linden; Luo, Lingpeng; Chen, Cong; Kempa, Krzysztof; Gao, Jinwei; Tsung, Frank; Naughton, Michael | We have recently shown that by embedding nanoparticles possessing properly-tuned plasmonic resonances in the small gap semiconductor absorber of a solar cell that it is possible to achieve significant plasmonic multi-electron generation (PMEG)[1] . | Session 8: Photovoltaic Materials and Phenomena |
| 108 | Suppressing deep-trap formation in Cu2ZnSnS4-based solar cells | Wexler, Robert; Gopalakrishnan, Sai Gautam; Carter, Emily | In this talk, we present density functional theory calculations of defect thermodynamics to show that these deep-trap defect clusters can be suppressed in CZTS via Ge- and Se-codoping. | Session 8: Photovoltaic Materials and Phenomena |
| 109 | A low-temperature-low-intensity study of flexible CIGS solar cells | Afshari, Hadi; Durant, Brandon; Brown, Collin; Hossain, Khalid; Poplavskyy, Dmitry; Sellers, Ian | A low-temperature-low-intensity study of flexible CIGS solar cells | Session 8: Photovoltaic Materials and Phenomena |
| 110 | Interfacial Properties of Solar Energy Materials from DFT: P3HT/ZnO and CdS/Graphene | Bendavid, Leah; Kugelmass, Liat; Atsango, Austin; Smith, Reid | We present two projects that demonstrate how computational quantum chemistry is used to better understand materials for solar energy applications. | Session 8: Photovoltaic Materials and Phenomena |
| 111 | Polymer solar cell incorporating PEDOT:PSS films and MEH-PPV nanopillars | Kumari, Archana | Surface morphology of the nanopillars in solar cell will be studied using Scanning Electron Microscopy, and various other characterization techniques such as UV-Vis spectroscopy, PL spectroscopy, energy dispersive X-ray spectroscopy and atomic force microscopy will be used. | Session 8: Photovoltaic Materials and Phenomena |
| 112 | Hot carrier dynamics in Quantum Well Solar Cells (Thermal Photon Gain) | Durant, Brandon; Barnham, Keith; Whiteside, Vincent; Sellers, Ian | Hot carrier dynamics in Quantum Well Solar Cells (Thermal Photon Gain) | Session 8: Photovoltaic Materials and Phenomena |
| 113 | Giant Photovoltaic Effect in Magnetic Materials | Matsyshyn, Oles; Sodemann, Inti | We investigate a rectification process present in materials that break both inversion and time reversal symmetries. | Session 8: Photovoltaic Materials and Phenomena |
| 114 | Thermodynamics of Photovoltaic Conversion with Nonreciprocal Processes | Sergeev, Andrei; Sablon, Kimberly | We derived thermodynamic limits of efficiency of photovoltaic converters with nonreciprocal processes and consider various realization of nonreciprocal converters. | Session 8: Photovoltaic Materials and Phenomena |
| 115 | Direct Observation of shift and ballistic photovoltaic currents | Burger, Aaron; Agarwal, Radhe; Aprelev, Alexey; Schruba, Edward; Gutierrez-Perez, Alejandro; Fridkin, Vladimir; Spanier, Jonathan | Here, we report a facile, direct-current, steady-state method for unambiguous determination of shift by means of the simultaneous measurements of linear and circular bulk photovoltaic currents under magnetic field, in a sillenite piezoelectric crystal. | Session 8: Photovoltaic Materials and Phenomena |
| 116 | Bulk photovoltaic effect induced by elliptically-polarized light | Gao, Lingyuan; Rappe, Andrew | In this study, using time-dependent perturbation theory, we investigate the light polarization effect on shift current. | Session 8: Photovoltaic Materials and Phenomena |
| 117 | Stanford R. Ovshinsky Sustainable Energy Fellowship award talk: Structural Evolution of Nickel Thiophosphate Electrode Materials | Doan-Nguyen, Vicky | To better advance our understanding of the chemical and structural changes that contribute to capacity fade and irreversibly trapping Li ions, we employ the pair distribution functions technique and density functional theory to investigate the local structure evolution of the parent layered structure of NiPS3. | Session 9: Probing and Manipulating Energy Related Materials |
| 118 | Modeling Plasmonic Interference in Scanning Near-field Optical Microscopy | Berkowitz, Michael; McLeod, Alexander; Zheng, William; Lo, Leo; Basov, Dmitri | Here, we present a computationally efficient implementation of a generalized spectral method [3] for the simulation of the real-space propagation and interference of plasmons in the near-field for a material or heterostructure with a given set of optical constants and geometry. | Session 9: Probing and Manipulating Energy Related Materials |
| 119 | Identifying Local Variations in PV Material Properties via EBIC using In-Situ Light and Voltage Bias | Jones, Sean; Guthrey, Harvey; Moseley, John; Gorman, Brian | In this work we exploit the response of a CdTe device to applied light and voltage bias during the EBIC measurement in order to extract parameters related to the cause of collection variations in the EBIC map, namely local doping density and built-in potential of the p-n junction. | Session 9: Probing and Manipulating Energy Related Materials |
| 120 | The improvement of carbon quantum dots on the manganese-nickel phosphide for electrocatalytic hydrogen evolution reaction | Chen, Weiwu; Qin, Zhaojun; Wang, Zhiming; Song, Hai-Zhi; Ren, Zhifeng | Here we adopt a simple method to synthesize CQDs-modified manganese-nickel phosphide (CQDs/Mn xNi 5-xP 4) for efficient and stable HER activity using inexpensive raw materials. | Session 9: Probing and Manipulating Energy Related Materials |
| 121 | Monolayer MoS2 on TiO2 nanorods for enhanced electrocatalytic hydrogen evolution reaction | Nguyen, Anh; Pham, Thi; Nguyen, Tri; Shin, Young; Kim, Yong | A density functional theory was used to investigate the influence of TiO 2 on hydrogen Gibbs free energy (ΔG H) of basal plane MoS 2. | Session 9: Probing and Manipulating Energy Related Materials |
| 122 | Theoretical Study of Hydrogen storage with Ti doped B40 boron fullerene | Haldar, Paramita | We have calculated the binding energies of Ti doped endohedrally and exohedrally at the hexagonal and heptagonal cavities. | Session 9: Probing and Manipulating Energy Related Materials |
| 123 | Multi-technique characterization of atomic-layer-deposition-functionalized magnesium borohydride hydrogen storage materials | Fitzgerald, Margaret; Leick, Noemi; Gross, Karl; Christensen, Steven; Pylypenko, Svitlana | This talk defines these challenges and proposes potential solutions in order to conduct multi-scale, multi-technique characterization including ex-situ, identical location scanning transmission electron microscopy (STEM) and X-ray-spectroscopies. | Session 9: Probing and Manipulating Energy Related Materials |
| 124 | Hydrogen permeation in V75Fe25 alloy investigated by in situ neutron diffraction | Cho, In Hwa; Choi, Yong Nam; Lee, Heeju; Shim, Jae-Hyeok; Suh, Jin-Yoo; Oh, Ho Jun; Han, SeongHyun; Noh, Do Young | Hydrogen permeation in V75Fe25 alloy investigated by in situ neutron diffraction | Session 9: Probing and Manipulating Energy Related Materials |
| 125 | Extraordinary cycling stability of pristine nickel hexaaminobenzene MOF supercapacitors | Amir, Fatima; Wechsler, Sean | Herein, we report for the first time the fabrication of pristine nickel hexaaminobenzene (Ni 3(HAB) 2) supercapacitors electrodes via electrophoretic deposition. | Session 9: Probing and Manipulating Energy Related Materials |
| 126 | Various Graphene-Based Composites For an Efficient and Durable Supercapacitor | SINGH, DINESH; Vivas, Leonardo; Kumar, Rajesh | Here we present the variety of graphene-based structures/composites and their applications as a high-performance supercapacitor. | Session 9: Probing and Manipulating Energy Related Materials |
| 127 | High Performance Structural Electrochemical Double Layer Supercapacitors Using Graphene-Metal Nanoparticle-Polymer Composites | Karna, Shashi; Srivastava, Ashwini | High Performance Structural Electrochemical Double Layer Supercapacitors Using Graphene-Metal Nanoparticle-Polymer Composites | Session 9: Probing and Manipulating Energy Related Materials |
| 128 | Tracking the capacitive energy storage process in layered MXene across length scales | Kent, Paul; Gao, Qiang; Sun, Weiwei; Ilani-Kashkouli, Poorandokht; Tselev, Alexander; Kabengi, Nadine; Naguib, Michael; Alhabeb, Mohamed; Tsai, Wan-Yu; Baddorf, Arthur; Huang, Jingsong; Jesse, Stephen; Gogotsi, Yury; Balke, Nina | Here we report a highly integrated study between experimental and modeling approaches to investigate the intercalation processes for aqueous Li +, Na +, K +, Cs +, Mg 2+ into Ti 3C 2 MXenes. | Session 9: Probing and Manipulating Energy Related Materials |
| 129 | Photonic Synthesis of High-performance Manganese Oxide Thin Film Electrode with ultra-long Lifetime for Supercapacitor Applications | Gaire, MADHU; Luo, Sijun; Subedi, Binod; Schroder, Kurt; Farnsworth, Stan; Chrisey, Douglas | After performing GCD measurements for 100000 cycles, we found that the electrode retains as high as 89%, which shows that as prepared electrode possesses excellent stability and long lifetime. | Session 9: Probing and Manipulating Energy Related Materials |
| 130 | Doing More with Less – Advanced Sensing enabling uROV, a Next Generation Inspection, Maintenance, and Repair Platform for Subsea Assets | Speck, Andrew | This talk will present the novel sensor architecture embedded on the uROV platform to enable this vision. | Session 10: Seeing the Energy Future |
| 131 | Perspectives on the Future of Energy Production | Koningstein, Ross | Perspectives on the Future of Energy Production | Session 10: Seeing the Energy Future |
| 132 | Accelerating Commercialization of Energy Efficient SiC Power Electronics | Veliadis, Victor | Accelerating Commercialization of Energy Efficient SiC Power Electronics | Session 10: Seeing the Energy Future |
| 133 | Visualizing the Future of Energy Storage | Gyuk, Imre | Visualizing the Future of Energy Storage | Session 10: Seeing the Energy Future |
| 134 | A Computational Survey of Semiconductors for Power Electronics | Gorai, Prashun; McKinney, Robert; Haegel, Nancy; Zakutayev, Andriy; Stevanovic, Vladan | We utilize ab initio methods with models for intrinsic carrier mobility, and critical breakdown field to compute the Baliga figure of merit. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 135 | Towards efficient green emitters: Heteroepitaxial ZnGeN2 on GaN by molecular beam epitaxy | Tellekamp, Marshall; Melamed, Celeste; Norman, Andrew; Tamboli, Adele | Towards efficient green emitters: Heteroepitaxial ZnGeN2 on GaN by molecular beam epitaxy | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 136 | Combinatorial Investigation of Structural and Optical Properties of Cation-Disordered ZnGeN2 | Melamed, Celeste; Schnepf, Rekha; Pan, Jie; Mis, Allison; Woods-Robinson, Rachel; Heinselman, Karen; Cordell, Jacob; Perkins, John; Lany, Stephan; Toberer, Eric; Tamboli, Adele | In this work, we present a combinatorial study of sputtered ZnGeN 2 thin films with cross-cutting applications in fundamental materials science and novel device development. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 137 | Cathodoluminescence measurement of high bandgap CdTe-based devices | Torabi, Aida; Beck, Claudia; Munshi, Amit; Reich, Carey; Sampath, Walajabad; Harvey, Taylor | Herein we present our study of the optical properties of these materials using cathodoluminescence(CL). | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 138 | Investigation of the photocorrosion of GaP, III-V photoanode in acid with in situ UV/vis spectroscopy | Pishgar, Sahar; Spurgeon, Joshua | Developing methods that enable researchers to do in-situ study of photo-corrosion process could make a profound impact on this field. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 139 | Influence of epitaxial anatase and rutile TiO2 thin films as electron transport layers for perovskite solar cell | Kim, Yeon Soo; Jin, Hye-Jin; Jung, Hye Ri; Kim, Jihyun; Jo, William | We deposited epitaxial anatase- and rutile-TiO 2 thin films on LaAlO 3 and g-sapphire substrate, respectively, using pulsed laser deposition technique. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 140 | First-Principles Calculation of Charge Carrier Mobility using Complex Band Structure | Brooks, Andrew; Yu, Yue; Skachkov, Dmitry; Cheng, Hai-Ping; Zhang, Xiaoguang | We compute charge carrier mobilities from the complex band structure, using the Quantum Espresso suite and a previously developed method 1. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 141 | Towards Monolithically Integrated Thin Film Bypass Diodes | Silverman, Timothy; Mansfield, Lorelle; Glynn, Stephen; Remo, Timothy; Bowers, Karen; Stevens, Bart; Reese, Matthew | We will present electrical simulations of diodes placed in an edge configuration to highlight the tradeoffs of designing real-world modules considering such variables as lateral resistance, PV cells per diode, and diode leakage current. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 142 | Injection-dependent non-radiative SRH recombination via interstitials and dislocations in multicrystalline Si | Semichaevsky, Andrey | Models of non-radiative recombination in silicon were proposed for point defects (e.g., Fe interstitials) and extended defects (e.g., dislocations). | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 143 | Transition Metal Doped Quantum Dots for Photovoltaic Applications | Le, Trieu; Ekanayaka, Thilini; Neufeld-Kreider, Annika; Dhingra, Archit; Komesu, Takashi; Yost, Andrew; Ilie, Carolina | In this study, we explore how the different dopants lead changes in the band gap and discuss the characteristic of these doped quantum dots. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 144 | Glucose-Derived Carbon Nanodots in Dye-Sensitized Solar Cells to Increase Efficiency | Markuson-DiPrince, Max; Uppala, Harsh; Dirks, Grace; Smith, Logan; Vosicky, John; Baruth, Andrew | We found that dialysis combined with solid phase extraction retained photoluminescent properties while allowing for carbon dot isolation in acetonitrile, a soaking solvent for dye-sensitization of TiO 2 nanoparticles, with minimal measurable traces of other chemical byproducts. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 145 | Nano-biohybrid Organisms: In-vivo Targeting of Enzymes with Quantum Dots for Light-Driven Renewable Biochemical Synthesis | Bertram, John; Nagpal, Prashant; Ding, Yuchen | We have shown that many different core−shell quantum dots (QDs) couple with targeted enzyme sites in bacteria. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 146 | Building quantum dot-bacteria nano-biohybrids for light-driven renewable biochemical synthesis | Ding, Yuchen; Bertram, John | Here we show different core-shell quantum dots (QDs), with excitations ranging from UV to NIR, couple with targeted enzyme sites in bacteria. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 147 | Alcohol Synthesis on MoS2-supported Gold Nanoparticle | Jiang, Tao; Le, Duy; Rahman, Talat | We report our density functional theory based calculations of the hydrogenation of CO on 31-atom, bilayer Au cluster supported on single-layer MoS 2 (Au 31/MoS 2). | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 148 | Analytical electron billiards model of geometric diodes | Low, Jeremy; Custer Jr., James; Cahoon, James | We aim to predict the device’s dependence on these parameters through analytically calculating the proportion of possible paths ballistic charge carriers can travel through the device. | Session 11: Semiconductors and Quantum Dots for Energy Applications |
| 149 | Computational Investigation of Ternary Na-V-VI2 Chalcogenides and Their Thermoelectric Properties | Khare, Ishan; Szymanski, Nathan; Irving, Richard | We have computed the structural, energetic, electronic, optical, and thermoelectric properties of nine ternary Na-V-VI 2 chalcogenides, NaAX 2, where A represents As, Sb, Bi and where X represents S, Se, Te, using first principles methods based on density functional theory and beyond. | Session 12: Thermoelectric Materials |
| 150 | Enhanced thermoelectric efficiency in Bi2Te3 nanoplates and SnSe2 films. | Chen, Jihan; Aravind, Indu; Wang, Yu | We present a facile method to improve the thermoelectric efficiency of CVD grown 2D Bi 2Te 3 nanoplates through remediation of unintentional surface doping. | Session 12: Thermoelectric Materials |
| 151 | High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in AIIBIVC2V Chalcopyrites | Mukherjee, Madhubanti; Yumnam, George; Singh, Abhishek | The approach developed to enhance the thermoelectric efficiency can be useful to design new thermoelectric materials. | Session 12: Thermoelectric Materials |
| 152 | Thermoelectric properties of n-type PbTe driven near ferroelectric phase transition by strain | Cao, Jiang; Querales-Flores, Jose; Dangic, Dorde; Fahy, Stephen; Savic, Ivana | In this work, using first principles calculations, we investigate how driving PbTe closer to the soft mode phase transition (PT) via strain affects the TE properties and ZT of n-type PbTe. | Session 12: Thermoelectric Materials |
| 153 | Thermoelectric transport properties in p-type PbTe from first principles | D’Souza, Ransell; Cao, Jiang; Querales-Flores, Jose; Fahy, Stephen; Savic, Ivana | Here, we introduce a first principle method to model electron-phonon scattering mechanisms in p-type PbTe [2]. | Session 12: Thermoelectric Materials |
| 154 | Lessons from a thermoelectric transport trend study on half-Heusler alloys | Berland, Kristian; Løvvik, Ole Martin | Our trend study provides a number of key lessons: 1) Electronic band structures show much variation and there is, in particular, the potential for n-type Half Heusler with higher ZT. | Session 12: Thermoelectric Materials |
| 155 | Solving the Thermoelectric Trade-Off Problem with Metallic Carbon Nanotubes | Ichinose, Yota; Yoshida, Akari; Horiuchi, Kanako; Fukuhara, Kengo; Komatsu, Natsumi; Gao, Weilu; Yomogida, Yohei; Matsubara, Manaho; Yamamoto, Takahiro; Kono, Junichiro; Yanagi, Kazuhiro | We studied the E F dependence of S, σ, and P in a series of CNT films with systematically varied metallic CNT contents. | Session 12: Thermoelectric Materials |
| 156 | When Band Convergence is Not Beneficial for Thermoelectricity | Park, Junsoo; Dylla, Maxwell; Xia, Yi; Snyder, Jeff; Jain, Anubhav | With explicit treatment of electron-phonon scattering, we show that this is not necessarily the case and the degree of attainability of the said benefit depends on the dominant scattering mechanism and the manner in which bands converge. | Session 12: Thermoelectric Materials |
| 157 | Potential barrier/well engineering for improving the power factor in nanostructured thermoelectric materials | Neophytou, Neophytos; Foster, Samuel; Vargiamidis, Vassilios | In this work, we present a theoretical analysis of a novel concept for efficient design of the potential well/barrier region such that very large power factor improvements are achieved. | Session 12: Thermoelectric Materials |
| 158 | Tuning Thermoelectricity in Molecular Junctions via Quantum Interference | Miao, Ruijiao | Toward this goal, we took advantage of the destructive interferences which arise in conjugated molecules to allow high-energy electrons to pass while blocking low-energy electrons. | Session 12: Thermoelectric Materials |
| 159 | Including the finite temperature atomistic evolution into thermoelectric theory | Villanova, John; Barraza-Lopez, Salvador | To address this shortcoming, we use molecular dynamics data for two-dimensional SnSe as inputs for the electronic structure and phonon dispersions at finite temperature. | Session 12: Thermoelectric Materials |
| 160 | Copper occupation and dynamics in Cu rich tetrahedrite; an NMR study | Ghassemi, Nader; Tian, Yefan; Lu, Xu; Ross, Joseph; Yan, Yanci; Zhou, Xiaoyuan | Here we report 63Cu NMR measurements for the Cu-rich phase of Cu 12+xSb 4S 13 (x ≈ 2) and compared to Cu 12Sb 4S 13. | Session 12: Thermoelectric Materials |
| 161 | Heat is Work, and Work is Heat: a first-principles approach to find improved thermoelectrics | Hasnip, Phil; Naydenov, Genadi; Probert, Matt | In this talk I will introduce the fundamental physics of thermoelectrics and how they may be modelled accurately, using ab initio quantum mechanical simulations coupled with classical models. | Session 12: Thermoelectric Materials |
| 162 | Three Terminal Tandem Solar Cells | Warren, Emily; McMahon, Bill; Rienaecker, Michael; Peibst, Robby; Tamboli, Adele | I will discuss a proposed taxonomy for classifying 3TT devices and explaining how to rigorously measure their performance. | Session 13: Towards Realizing the Energy Future |
| 163 | Vertical GaN Power Electronics – Opportunities and Challenges | Kaplar, Robert | This talk will present progress in the design, fabrication, and evaluation of vertical GaN power devices. | Session 13: Towards Realizing the Energy Future |
| 164 | Advancements in soft magnetic materials for future energy needs | Monson, Todd | I will provide a brief overview of the history of soft magnetic materials and discuss some of the most promising approaches to meet the needs of future power electronics and rotating machines. | Session 13: Towards Realizing the Energy Future |
| 165 | Data-Driven Discovery of Materials for Photocatalytic Energy Conversion | Singh, Arunima | In this talk, I will show how we can design first-principles simulations based descriptors for synthesizability, corrosion resistance, visible-light absorption, and compatibility of the electronic structure for the catalytic reaction and use them for a rational photocatalytic materials screening. | Session 13: Towards Realizing the Energy Future |
| 166 | Mixed Cation Water-in-salt electrolytes: Concentration study of Ion solvation, local order and nano-heterogeneity | Toney, Michael | Here we present on multi-technique study of the two distinct WIS systems based on i) lithium salts of organic imides and ii) potassium acetate. | Session 13: Towards Realizing the Energy Future |