Highlights of Energy Research and Applications (GERA) Talks @ APS 2024 March Meeting
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TABLE 1: Highlights of Energy Research and Applications (GERA) Talks @ APS 2024 March Meeting
| Paper | Author(s) | |
|---|---|---|
| 1 | What’s in A Redox Couple? The Case of Li-rich Oxides in The Context of Battery Cathodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we revisit fundamental concepts of redox chemistry in a series of oxides with layered rock-salt structure, using 4 d and 5 d metals as models of O-centered activity. |
Jordi Cabana; |
| 2 | Probing Oxygen Stability in NMC Battery Materials Through Spectroscopy, Microscopy, Modeling, and AI/ML Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, we will describe the use of density functional theory (DFT) together with microscopy and spectroscopy, and machine learning [3] and computer vision based microscopy tool Ingrained [4], to determine oxygen structure and stability in NMC materials and grain boundaries [5]. |
Yiming Chen ; Haili Jia ; Chaitanya Kolluru ; Guiliang Xu ; Chengjun Sun ; Wanli Yang ; Maria Chan; |
| 3 | Electrochemical Activity of Oxygen in Li-ion Battery Cathodes from X-ray Spectroscopy and Modeling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present numerical modeling of the XAS/RIXS of various battery chemistries compared to experimental measurements in situ. |
Eder Lomeli ; Sean Hsu ; Joshua Kas ; John Vinson ; John Rehr ; Wanli Yang ; Brian Moritz ; Thomas Devereaux; |
| 4 | The Energetic Landscape and Influence of Polarization for Site Swapping in Battery Cathode Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have used computational methods including DFT and Madelung energy analysis to look at the atomic scale energetics and polarization effects of defects in a series of lithium iron oxide cathode materials to determine the mechanisms controlling structural stability within cathode materials. |
Emma Cuddy ; Eder Lomeli ; Brian Moritz ; Thomas Devereaux; |
| 5 | Understanding The Redox Sequence of VFe2Ox and The Role of Dopants (Al, Zn, Zr) in Shifting Capacity and Cycling Profiles Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use density functional theory calculations in concert with in-situ and operando X-ray absorption near-edge spectroscopy (XANES) spectra obtained from measurements at the Naval Research Laboratory to uncover the quantum mechanical-level effects that underpin relevant energy storage behaviors of doped and undoped VFe 2O x. |
Michelle Johannes ; Noam Bernstein ; Michael Swift ; Ryan DeBlock ; Jeffrey Long ; Hunter Ford ; Rachel Ashmore ; Debra Rolison; |
| 6 | Understanding The Redox Mechanism of Lithium Thiophosphates As High-voltage Cathode Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, we synthesized lithium metal thiophosphates, Li 2 MP 2S 6 ( M = Mn, Fe or Co), and discovered Li 2Mn 0.902P 2S 6 as a new compound. |
Yi-Ting Cheng ; Fujii Yuta ; Yu Nomata ; Madhulika Mazumder ; Nataly Rosero-Navarro ; Aichi Yamashita ; Yoshikazu Mizuguchi ; Chikako Moriyoshi ; Takao Mitsudome ; Kiyoharu Tadanaga ; Akira Miura ; Christopher Bartel; |
| 7 | Polyvinylidene Fluoride (PVDF) – Trimethyl Aluminum (TMA) Chemistry: First-principles Investigation and Experimental Insights Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study presents a computational and experimental analysis of the degradation reaction observed between TMA and polyvinylidene fluoride (PVDF) using X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) investigations. |
M.D. Hashan Peiris ; Heran Huang ; Hui Zhou ; Hao Liu; |
| 8 | Improving Solvation Energy Predictions in VASPsol Using Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Density functional theory (DFT) can accurately predict material properties and reaction barriers. |
Eric Fonseca ; Richard Hennig ; Sean Florez; |
| 9 | Machine Learning Interatomic Potentials for Ionic Liquids and Battery Solvents Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We develop machine learning force fields (MLFFs), based on the equivariant graph neural networks with NequIP/Allegro [1,2], for representative ionic liquids and conventional battery solvents. |
Zachary Goodwin ; Nicola Molinari ; Julia Yang ; Albert Musaelian ; Simon Batzner ; Boris Kozinsky; |
| 10 | Identification of The Key Parameters for The Organic Electrolytes Selection for Lithium-sulfur Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: To simplify electrolyte selection, we developed a machine learning (ML) model (based on just 27 samples) whose predicted capacity retention generally agreed well with the experimental data. |
Mihir Parekh ; Nawraj Sapkota ; Brooke Henry ; Matthew Everette ; Ming Hu ; Apparao Rao ; Christopher Sutton; |
| 11 | Voltage Profile Calculation of Sulfur Batteries with Ab Initio Molecular Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: By using density functional theory, we modeled reactions for Li-S and Ca-S batteries, where sulfur rings are broken forming various and () polysulfides. |
Sihe Chen ; M.D. Hashan Peiris ; Manuel Smeu; |
| 12 | Novel Polymer Sulfurization for Enhanced Electrochemical Performance in Lithium-Sulfur Cathodes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a comprehensive investigation of the electrochemical performance of sulfurized polymers, including nylon, polystyrene, polyaniline, and polypropylene. |
Alan Rowland ; Nawraj Sapkota ; Sajib Kumar Mohonta ; Ramakrishna Podila; |
| 13 | Additively Manufactured Battery Thermal Management Systems (B-TMS): Experimental Investigations and Finite-Element Modeling Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present the impact of 2D material concentration, material type, and microstructure on Tmax and ΔT, offering valuable insights into their roles within the system. |
Shinto Francis ; Sajib Kumar Mohonta ; POOJA PUNEET ; Ramakrishna Podila; |
| 14 | Redox Density of States and Quantum Capacitance in Sulfurized Polyacrylonitrile Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We used a comprehensive array of tools such as in-situ Raman, x-ray photoemission (XPS), and electrochemical capacitive spectroscopy (ECS) to experimentally investigate the electrochemistry of SPAN. Based on these results, this talk will present the use of ECS to derive redox density of states, understand the effects of quantum capacitance, and identify the molecular mechanisms in SPAN. |
Nawraj Sapkota ; Alan Rowland ; Ramakrishna Podila; |
| 15 | Machine Learning Modeling of Solid Electrolyte Interphase Growth at Li6PS5Cl/Li-metal Contacts Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: I will present numerical data and clarify the physics underlying the qualitatively different functional forms of the two-phase growth. |
Gracie Chaney ; Andrei Golov ; Javier Carrasco ; Ambroise van Roekeghem ; Natalio Mingo; |
| 16 | Comparison of Training Approaches for Machine-learned Interatomic Potentials to Study Diffusion in Solid-state Electrolytes: Application to Li9S3N Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we present a comparative study of different training approaches to generate MLIP describing the potential energy surface of Li 9S 3N and assess their performance for predicting the activation energy and diffusion mechanisms. |
Véronique Brousseau-Couture ; Surya P Timilsina ; Sascha Zakaib-Bernier ; Michel Côté ; Normand Mousseau; |
| 17 | Li-salt Dissociation and Polymer Microstructural Changes in Composite Polymer Electrolytes Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work seeks to understand the effect of mixing LiTFSI and LiFSI in PEO and PEO – ENR (epoxidized natural rubber) blends in the presence of varying amounts of Bi-doped LLZO (LLZBO) nanoparticles, as well as different EO:Li ratios. |
ERNESTO MARINERO ; Sebastian Calderon ; Juan Verduzco ; Javier Castillo ; Regina Park ; Praveen Balaji ; Yaisa Ramirez ; Alex Wei; |
| 18 | Revealing Cation-disorder Effects on Lithium Transport in Halide Superionic Conductors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the crystal structure of LZC and the effects of cation disorder on ionic transport are not well understood yet. In this computational study, we used cluster expansion Monte Carlo and molecular dynamics derived from ab-initio calculations to explore the ionic conductivity of alpha- and beta-LZC in relation to cation disorder. |
Peichen Zhong ; Sunny Gupta ; Bowen Deng ; KyuJung Jun ; Gerbrand Ceder; |
| 19 | Density Functional Theory Studies of The Ionic Transport in V2O5 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We investigated the role of the ionic size and of the interlayer spacing of the V 2O 5 cathodes on the ionic motion using density functional theory (DFT) calculations. |
Joshua Ashby ; Hartwin Peelaers; |
| 20 | Molecular Dynamics Insights Into Vanadium-based Electrolyte Systems for Nonaqueous Redox Flow Battery: The Effect of Alkyl Ammonium Cations and Solvent Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we report the force field bonded parameters for the novel [VBH] 2- anion derived from DFT. |
Maricris Mayes ; Benjoe Rey Visayas ; Ahmed Abdulai; |
| 21 | 4D-QENS Analysis of Ionic Conduction in SrCl2 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The Chudley-Elliott jump diffusion model uses linewidth broadening in QENS to provide insights into the mechanisms of ionic conductivity, such as average residency times and diffusion coefficients. |
Jared Coles ; Duck Young Chung ; Anjana Samarakoon ; Daniel Pajerowski ; Matthew Krogstad ; Feng Ye ; Omar Chmaissem ; Stephan Rosenkranz ; Raymond Osborn; |
| 22 | Study of Sodium Containing Layered Oxides for Battery Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: The relationship between ionic diffusion and concentrations of sodium and/or nickel based on the total energy of the system will be discussed in this talk. |
Daisy Lopez ; Yohannes Getahun ; Harikrishnan Nair ; Eunja Kim; |
| 23 | Lattice Dynamics and Raman Spectroscopy of Solid-State Ion Conductors with Machine Learning Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we investigate the role of lattice dynamics in SSICs by combining machine-learning molecular dynamics (MLMD) and ML-based Raman calculations, using AgI and Na 3PS 4 as model systems for (super-)ionic conductors. |
Waldemar Kaiser ; Takeru Miyagawa ; Manuel Grumet ; Namita Krishnan ; David Egger; |
| 24 | Theoretical Insights Into Single-Atom Catalysts for Improved Cathode Kinetics of Na−S and Na−Se Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, Co, Fe, Ir, Ni, Pd, Pt, and Rh transition metals supported in nitrogen-deficient graphitic carbon nitride (g-C 3N 4) are investigated as single-atom catalyst to explore the kinetics of sulfur/selenium reduction reactions and the catalytic decomposition of short-chain poly-sulfides/selenides using density functional theory (DFT) calculations. |
Mukesh Jakhar ; Veronica Barone; |
| 25 | Structural and Electronic Properties of Pristine and Chalcogen Vacant 2H Janus XSeTe(X=W, V) Monolayers and Their Heterostructures for Potential Use As An Anode for Metal Ion Battery Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this work, by using the First principles calculation adopting the Density Functional Theory (DFT) 2 approach we explored the structural and electronic properties of 2H phase Janus XSeTe(X=W, V) monolayers and WSeTe/VSeTe heterostructures with and without chalcogen vacancies. |
Shubham Sahoo ; Subhasmita Kar ; Puja Kumari ; Neelam Gupta ; Soumya Ray; |
| 26 | Sodium-containing Layered Oxides for Solid-state Sodium-ion Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this project, we explored the family of P2-type layered honeycomb compounds A 2 M 2TeO 6 ( A = alkali (Na and Ga), M = transition metal (Ni, Co)) to develop cathode for rechargeable Na-ion batteries. |
Yohannes Getahun ; Ana Martinez ; Alexis Maurel ; Daisy Lopez ; Eunja Kim ; Eric MacDonald ; Harikrishnan Nair; |
| 27 | Platinum Group and Transition Metal Alloy Electrocatalysts for Oxygen Evolution Reaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: These results were then fed into various multi-target machine learning algorithms, one of which was selected for use based upon its ability to provide physically meaningful predictions in order to help identify various relationships to understand the mechanisms by which the reaction takes place. Here, we present the results of this comprehensive study. |
Natalie Page ; Jason Mazzaroth ; Naohiro Fujinuma ; Samuel Lofland; |
| 28 | Novel Approaches for Synthesizing Self-Supporting Flexible Bifunctional Electrocatalysts with Hierarchical Structures and High Catalytic Activity for Rechargeable Zinc-Air Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This work presents two novel approaches for synthesizing self-supporting flexible bifunctional electrocatalysts with hierarchical structures and high catalytic activity by tailoring electrostatic spinning parameters. |
Lifeng Dong ; Yingjie Chen ; Xiangyu Meng ; Ye Yuan ; Chuanjun Fan ; Jianguang Feng ; Liyan Yu; |
| 29 | Modeling Fast Energy Storage Reactions in RuO2 Pseudocapacitors Under Realistic Conditions Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We use the self-consistent continuum solvation (SCCS) model implemented in the Quantum-Espresso code to produce a database of free energies for several configurations of adsorbed hydrogen atoms on the electrode surface. |
Maria Maalouf ; Simon Gelin ; Ismaila Dabo; |
| 30 | Biochar-Polymer Composite Based Electrochemical Double-Layer Capacitors Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will present our investigations on the charge storage capacity of biochar-polymer PVDF-HFP (Vinylidene Fluoride- Co-Hexafluoropropylene) composite-based electrode materials for electrochemical double-layer capacitors (EDLCs). |
Aliaa Alrashidi ; Aswad Ali ; Nathanial Smith ; Robinson Karunanithy ; Sivakumar Poopalasingam ; Punit Kohli ; Saikat Talapatra; |
| 31 | Gibbs Ensemble Monte Carlo Simulations for Adsorption/desorption of Natural Gas Mixtures in Nanoporous Materials to Assess Changes in Deliverable Energy During Cyclic Operation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: One approach utilizes a large system (both the amount of adsorbent and the number of gas molecules), and the other uses multiple small systems with stochastically determined gas composition. |
Prerna Prerna ; J. Ilja Siepmann; |
| 32 | Defect Dynamics in Isoelectronically Doped MoS2 for Hydrogen Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This abstract describes the isoelectronic (W and Se) doping effect on the MoS 2 monolayer catalytic activity. |
Artemii Ivanov ; Mo Lin ; Guo Xiangyu ; Sergey Grebenchuk ; Pengru Huang ; Daria Andreeva ; Kostya Novoselov; |
| 33 | Inexpensive Green Hydrogen Production from Aluminum-water Reaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study investigates the recovery and reuse of a 5 wt. |
Aly Kombargi; |
| 34 | The Activity of Pd Supported Pd Supported SiX (X=Group-V) Single-atom Catalysts for Hydrogen Evolution Reaction Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Herein, we have investigated the structural, electronic and HER catalytic activity of palladium-decorated SiX (X = Group-V) SACs within the density functional theory (DFT) framework. |
Yogesh Sonvane ; Trilokchand Kumavat ; Radha Somaiya; |
| 35 | Catalyzing Anhydrous Proton Conduction: A Computational Workflow for Fuel Cell Materials Design Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present a computational workflow using deep learning potentials (DPs), graph lattice models, deep learning charge density predictors, and a reactive active learning scheme to design fuel cell membrane materials. |
Siddarth Achar ; Karl Johnson ; Leonardo Bernasconi; |
| 36 | Tuning The Electrocatalytic Perfomance of Mixed Transition-metal Hydroxides for Hydrogen Production Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study demonstrates how tuning the amount of dopants in the nanocrystalline Fe, Co, and Ni structure is important for improving bifunctional catalytic behavior in water electrolysis. |
Cierra Chandler ; Shannon McGee ; Andres Fest ; Nabila Nova ; Yu Lei ; James Goff ; Susan Sinnott ; Ismaila Dabo ; Mauricio Terrones ; Lauren Zarzar; |
| 37 | Acetonitrile Concentration Dependent Ion Mobility and Electrochemical Behavior of An Ionic Liquid in MXene Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we have explored the electrochemical performances and the ion dynamics of an ionic liquid, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EmimTFSI], in the presence of acetonitrile employing electrochemical and neutron scattering measurements. |
Naresh Osti ; Xiaobo Lin ; Wei Zhao ; Xuehang Wang ; Chaofan Chen ; Yu Gao ; Takeshi Torita ; Alexander Kolesnikov ; Peter Cummings ; Yury Gogotsi ; Eugene Mamontov; |
| 38 | Nb2C and Nb2CO2 MXenes As Anodes in Li-ion Batteries: A Comparative Study By First-Principles Calculations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study focuses on Nb2C and Nb2CO2 MXenes, which have shown promising Li-storage capacity, especially the oxidized phase. |
Raul Eduardo Santoy Flores ; Rodrigo Ponce Perez ; Jonathan Guerrero Sanchez ; Hector Noe Fernández-Escamilla ; José Paez Ornelas ; Israel ; Noboru Takeuchi ; Eduardo Gerardo Peréz Tijerina ; María Guadalupe Moreno Armenta; |
| 39 | Effect of Off-Diagonal Elements in Wannier Hamiltonian on DFT+DMFT for Low Symmetry Material Li2MnO3 Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Our study demonstrates that a d-only low-energy model efficiently probes the electronic structure of Li 2MnO 3, with the Wannier basis signifying a hybridized state of Mn d and O p orbitals. |
Alex Lee ; Hyowon Park ; Anh Ngo; |
| 40 | First Principles Study of The Electrochemical Properties of CuO Cathodes Modified with Bi2O3 in Rechargeable Zn/CuO Batteries Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We apply ab initio computational methods based on density functional theory to investigate the underlying mechanism governing the electrochemical discharge of CuO and Cu(OH) 2 cathode materials in the presence and in the absence of the Bi 2O 3 additive. |
Krishna Acharya ; Nirajan Paudel ; Timothy Lambert ; Igor Vasiliev; |
| 41 | In-line, High-throughput Quality Monitoring for Fuel Cell and Electrolyzer Components Based on Transmission and Reflection Imaging Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Transmission and reflection imaging-based quality monitoring techniques demonstrated in this project can be widely used in the mass production environment to improve the production yield and performance of hydrogen devices. |
Wanjun Dang ; Przemyslaw Rupnowski; |
| 42 | Lattice Thermal Conductivity of Topological Insulator Bi2Se3 Nanocrystals: Comparison from Theoretical and Experimental Studies Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We have adopted a non-contact measurement technique and calculated the k L from the temperature and power-dependent Raman spectra of the Bi 2Se 3 nanocrystals with truncated hexagon plate morphology stabilized in a hexagonal crystal structure. |
Vipin E; |
| 43 | Development of PVP/Graphite-based Triboelectric Nanogenerator for Energy Harvesting Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: However, the output performance of PVP-based TENG is hindered by limitations such as low charge transfer efficiency. Therefore, this study aims to optimize the performance of PVP-based TENGs by making a composite of PVP/graphite. |
Chamod Kulathunga ; Darshana Weerawarne ; Lakmini Jayasingha ; Rohana Wijewardhana; |
| 44 | Numerical Optimization and Compatibility Assessment of Millimeter-scale Tesla Turbines in Ultra-micro Gas Turbines Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report the efficiency, mass flow rate, and size of the TT in each of the cases. |
Arindam Mandal ; Rajosik Adak ; Sandeep Saha; |
| 45 | Thickness Dependence of Current and Power in Bulk Heterojunction Solar Cells Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We model the the transport in the mixture of p-type and n-type materials of a bulk heterojunction solar cell as a discretized resistor and diode network. |
Selman Hershfield ; Timothy Schlittenhardt ; Juliane Scholtz ; Alex Giovannone; |
| 46 | Near Field Heat Transfer and Related Phenomena in 2D Materials Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using the cross-spectral density of electric fields within a Green’s function formalism, we derive expressions for the near field transfer coefficient, Casimir force, and quantum friction force for 2D systems described by the most general optical response that takes into account optical anisotropy and Hall response of the materials. |
Long Ma ; Dai Nam Le ; Lilia Woods; |
| 47 | Correlating Photoluminescence with Total Volume in Suspended Binary Superlattices of Infrared Colloidal Nanocrystals Using Transmission Electron Microscopy Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We determine both thickness and spatial extent of the superlattice to define the local volume in individual superlattice domains, which directly correlates to photoluminescence. |
Todd Brintlinger ; Patrick Yee ; Veronica Policht ; Paul Cunningham ; Janice Boercker ; Sarah Brittman; |
| 48 | Accelerated Screening of Ternary Chalcogenides for Multifunctional Energy Applications Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we performed systematic high-throughput screening combining first-principles calculations and machine learning modeling to identify novel ternary chalcogenides for energy applications. |
Chen Shen ; Tianshu Li ; Zhiyuan Li ; Yixuan Zhang ; Jiahong Shen ; Chris Wolverton ; Hongbin Zhang; |
| 49 | Designing AM2Pn2 Materials for Use As Solar Photovoltaics By Alloying Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this talk, I will discuss generating new candidate materials from a parent structure by isovalent substitutions (A= Ba, Sr, Ca, Yb, Eu, Mg, M=Mn, Mg, Cd, Zn, Pn= Bi, Sb, As, P). |
Andrew Pike ; Geoffroy Hautier ; Muhammad Hasan ; Gideon Kassa ; Kirill Kovnir ; Jifeng Liu ; Zhenkun Yuan; |
| 50 | The Defect Chemistry of Emerging, Wide-bandgap Absorber BiOI Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [1,2,3] However, large concentrations of electron traps have been measured in BiOI thin films, the potential source of poor device performance. [4] Therefore, in this project we perform the first, complete investigation into all intrinsic point defect in BiOI at the hybrid DFT level, using the ShakenBreak method to thoroughly search the complex defect potential energy surface. |
Adair Nicolson ; Seán Kavanagh ; Alex Ganose ; David Scanlon; |
| 51 | Virtual Substrates for Wide Bandgap AlyX1-yN Growth Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: [DOI:10.1149/2.0111702jss] We have identified the (111) plane of transition metal carbides and nitrides as lattice matched “virtual” substrate layers that have additional benefits of electrical conductivity and appropriate coefficients of thermal expansion for nitride layer at both growth and operating temperatures. |
Dennice Roberts; |
| 52 | Flexible Nanocomposite Materials for Energy Harvesting and Heat Management Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Today’s quest for sustainable energy solutions through greener energy harvesting and heat-management technologies has recently developed a significant interest in new flexible and biocompatible nanocomposite ceramics with large electromechanical, triboelectric, and electrocaloric (EC) effects [1]. Therefore, an overview of experimental and theoretical investigations of the large EC, piezoelectric, and triboelectric response in flexible ceramic nanocomposites exploiting enhanced multiferroic properties of ferroelectric nanoparticles within the polymer matrix will be presented in this contribution. Specifically, the enhanced EC response in thin PMN-PT films and in lead-free BCZT and BaTiO3-based nanoparticles will be reviewed, including flexible polymer composites’ large energy harvesting potential [2]. |
Zdravko Kutnjak ; Zouhair Hanani ; Daoud Mezzane ; Mimoun El Marssi ; Anna Morozovska ; Serhii Ivanchenko ; Hana Uršič ; Matjaz Spreitzer ; Brigita Rozic; |
| 53 | Unitary Control of Optical Absorption and Emission Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we provide a complete solution to both questions using the mathematical theory of majorization. |
Cheng Guo ; Shanhui Fan; |
| 54 | Measurement of Broadband Nonreciprocal Thermal Radiation Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We report nonreciprocal, broadband (12.5 mm – 16 mm) thermal radiation from gradient epsilon-near-zero (ENZ), degenerately-doped ( n = 1.5 – 4.5 x 10 18 cm -3) InAs layers of subwavelength thicknesses (50 nm and 150 nm) that support a broadband Berreman mode. |
Komron Shayegan ; Jae Hwang ; Bo Zhao ; Aaswath Raman ; Harry Atwater; |
| 55 | Thermal Analysis of A Solar Light Trapping Particle Receiver Using Computational Fluid Dynamics Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: This study conducts a comprehensive analysis of light-trapping receiver panels at an integrated system level, aiming to understand the heat transfer physics associated with free convection and radiation from panel surfaces. |
Chathusha Punchi Wedikkara ; Janna Martinek ; Zhiwen Ma ; Aaron Morris; |
| 56 | Predicting Phonon Transport in Disordered Alloys from A Highly Accurate Machine Learning Interatomic Potential Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we introduce a highly accurate machine learning interatomic potential (MLIP) for Sr 2Si 1-xGe x disordered alloys. |
Hao-Jen You ; Liang-Zi Yao ; Yi-Ting Chiang ; Yen-Fu Liu ; Tzen Ong ; Yueh-Ting Yao ; Tay-Rong Chang ; Hsin Lin; |
| 57 | Electron-hole Dichotomy and Enhancement of Thermoelectric Power Factor By Electron-hole-asymmetric Relaxation Time: A Model Study on A Two-valley System with Strong Intervalley Scattering Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study [1], we analyze a minimal model for a two-electron-valley system with intravalley and intervalley electron-phonon scattering; accordingly, find three electron transport regimes under strong intervalley scattering. |
Masayuki Ochi; |
| 58 | Band Engineering and Synergistic Modulation Doping for Excellent Thermoelectric Performance in Composites Ti1–xNbxCoSb–Nb0.8+δCoSb Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We observed the dramatic improvement in the thermoelectric performance of TiCoSb by introducing three-dimensional (3D) modulation doping and synergistic band engineering in the composites of the form (1 – f)A + fB, where A and B refer to the phases Ti 1–xNb xCoSb and Nb 0.8+δCoSb, respectively, and f is the volume fraction of phase B. |
Ankit Kumar ; Dinesh Kedia ; Surjeet Singh ; Prasenjit Ghosh; |
| 59 | A Study of The Atypical Heusler Alloy Fe2 (V1-xWx) Al Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We will describe experimental details and numerical results on thermal and electrical properties of bulk Fe 2V 0.8W 0.2Al. |
Ming Yin ; Aliou Gadjiko ; Krystin Ferguson ; Godwin Mbamalu ; Timir Datta; |
| 60 | Ferromagnetic Fluctuations in Thermoelectric Heusler Alloy Fe2VAl: A Weak-coupling Approach Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, first-principles calculations based on the density functional theory (DFT) are performed and then a 19-orbital model of Fe 2VAl is constructed by the maximally localized Wannier functions. |
Kazutaka Nishiguchi; |
| 61 | Enhancing Thermoelectric Properties of Some Defect Pyrochlores By Lowering Thermal Conductivity Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Lowering thermal conductivity (κ<!–[if gte msEquation 12]> style=’mso-bidi-font-style:normal’>κ) is vital in designing thermoelectrics as it can significantly increase … |
Sepideh Akhbarifar; |
| 62 | Role of Impurity Defects in Thermoelectric Material Property Degradation of Mg2(Si,Sn) Modules Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we used hybrid-density functional calculations to understand the influence of point impurities in Mg 2Si and Mg 2Sn thermoelectric materials. |
Byungki Ryu ; Sahar Ayachi ; Sungjin Park ; SuDong Park ; Eckhard Mueller ; Johannes de Boor; |
| 63 | Layered Metal-semiconductor Composites for High-performance Transverse Thermoelectric Devices Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Using a hybrid theoretical and data-driven approach, we propose selection rules that optimize device performance. |
Oded Rabin ; Kenneth McAfee ; Kornelius Nielsch; |
| 64 | Development of Thermoelectric Materials Based on 143-Zintl Phase Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Various high-performance thermoelectric materials have been found in Zintl phase compounds. In particular, 122-Zintl phase has been intensively explored with successful findings … |
Keigo Ono ; Yosuke Goto ; Chul-Ho Lee; |
| 65 | Magnetothermopower of Nodal Line Semimetals Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: Here, we study the thermoelectric properties of straight and circular nodal line semimetals, computing the Seebeck and Nernst coefficients for arbitrary temperature and magnetic field. |
Poulomi Chakraborty ; Aaron Hui ; Brian Skinner; |
| 66 | Magnetocaloric, Magnetooptic Thermal Devices: Thermal Switches and Refrigerators Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In our recent work, we combined magnetocalorics and near-field magnetooptics to model a thermal switch where both the temperature delta and thermal conductance between two semi-infinite slabs can be magnetically controlled. |
Simo Pajovic ; Sean Lubner ; Svetlana Boriskina; |
| 67 | A Thermally Rechargeable Electrochemical Oscillator for Harvesting Near Room Temperature Ultra-low Grade Waste Heat Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: We present Soret effect-driven electrochemical devices that generate 1.02 V with a mere 10 K temperature difference with the cold end at room temperature, i.e., a Seebeck coefficient of 102 mV/K, which is almost four times the previously reported highest value (24 mV/K) 1 for cells with cellulose based separators. |
Basanta Ghimire ; Mihir Parekh ; Herbert Behlow ; Morteza Sabet ; Sriparna Bhattacharya ; Nawaraj Sapkota ; Pankaj Chauhan ; Abha Misra ; Apparao Rao; |
| 68 | Thermoelectric Transport in 3D Printed Polymers Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this presentation, we will delve into the thermoelectric performance of innovative nanomaterial-thermoplastic polymer composites crafted through fused deposition modeling. |
Sajib Kumar Mohonta ; SHINTO FRANCIS ; POOJA PUNEET ; Ramakrishna Podila; |
| 69 | Harvesting Energy from Freestanding Graphene Thermal Fluctuations Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: In this study, we present numerical results for a graphene ripple treated as a Brownian particle coupled to an energy harvesting circuit. |
Paul Thibado; |
| 70 | Decarbonizing The Built Environment Through Equitable Thermal and Building Science Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: There is no pathway to a clean energy future that does not prioritize a transformation in how we use, store, and generate energy in our buildings. |
Roderick Jackson; |
| 71 | Phasing Out Natural Gas in The Residential Sector: Climate and Equity Considerations Related Papers Related Patents Related Grants Related Venues Related Experts View Abstract: Building decarbonization is a core building block to achieve climate targets, and relies in part on phasing out gas in the residential sector. This transition away from gas is … |
Elena Krieger; |
| 72 | Developing Metrics to Assess Justice and Equity Impacts of Early-Stage Research Related Papers Related Patents Related Grants Related Venues Related Experts View Highlight: But as much as scientific breakthroughs often hold the key to high efficiencies, long lifetimes, and high stability in devices for countless applications, early-stage choices research choices, such as those around materials or processing, can also serve to lock in long-term social and equity impacts of deployed technologies. This talk will explore how scientists can start to consider these impacts, with a focus on the energy sector and achieving a just and sustainable energy transition. |
Nikita Dutta ; Bettina Arkhurst ; Clara Houghteling ; Kate Anderson ; Elizabeth Gill; |