Halide Perovskites III: Theory

Presentations

• Electron-lattice relaxation phenomena in halide perovskites

  Invited

  March 19, 2021, 8:00 AM – March 19, 2021, 8:36 AM

  Presenters

  • David Egger

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany
    • TU Munich
    • Department of Physics, Technical University of Munich
    • Department of Physics, Technial University of Munich
    • Technical University of Munich

  Authors

  • David Egger

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany
    • TU Munich
    • Department of Physics, Technical University of Munich
    • Department of Physics, Technial University of Munich
    • Technical University of Munich

  View abstract →

• Understanding anharmonicity in hybrid lead halide perovskites from molecular dynamics simulations

  ORAL

  March 19, 2021, 8:36 AM – March 19, 2021, 8:48 AM

  Presenters

  • Yoonjae Park

    • University of California, Berkeley

  Authors

  • Yoonjae Park

    • University of California, Berkeley

  • David Limmer

    • University of California
    • University of California, Berkeley

  View abstract →

• Low Urbach energies in anharmonic halide perovskites: A first-principles study on disorder correlations

  ORAL

  March 19, 2021, 8:48 AM – March 19, 2021, 9:00 AM

  Presenters

  • Christian Gehrmann

    • TU Munich
    • Department of Physics, Technial University of Munich

  Authors

  • Christian Gehrmann

    • TU Munich
    • Department of Physics, Technial University of Munich

  • David Egger

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany
    • TU Munich
    • Department of Physics, Technical University of Munich
    • Department of Physics, Technial University of Munich
    • Technical University of Munich

  View abstract →

• Quantifying Polaronic Effects on Charge-Carrier Scattering and Mobility in Organometal Halide Perovskites

  ORAL

  March 19, 2021, 9:00 AM – March 19, 2021, 9:12 AM

  Presenters

  • Lewis Irvine

    • Univ of Bath

  Authors

  • Matthew Wolf

    • Univ of Bath

  • Lewis Irvine

    • Univ of Bath

  • Alison Walker

    • Univ of Bath

  View abstract →

• Non-Perturbative Finite Temperature Electronic Structure of Methyl-Ammonium Lead Iodide (MAPbI3) through a Physical Atomic Orbital Tight Binding Model

  ORAL

  March 19, 2021, 9:12 AM – March 19, 2021, 9:24 AM

  Presenters

  • David Abramovitch

    • Department of Physics, University of California Berkeley, Berkeley, CA 94720 USA
    • Physics, University of California, Berkeley

  Authors

  • David Abramovitch

    • Department of Physics, University of California Berkeley, Berkeley, CA 94720 USA
    • Physics, University of California, Berkeley

  • Wissam A Saidi

    • Mechanical Engineering and Materials Science, University of Pittsburgh

  • Liang Tan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory, USA
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  View abstract →

• Calculating optoelectronic properties of halide perovskites with a first-principles tight-binding approach

  ORAL

  March 19, 2021, 9:24 AM – March 19, 2021, 9:36 AM

  Presenters

  • Maximilian Schilcher

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany

  Authors

  • Maximilian Schilcher

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany

  • Matthew Z. Mayers

    • Department of Chemistry, Columbia University, New York, NY 10027, USA

  • David Abramovitch

    • Department of Physics, University of California Berkeley, Berkeley, CA 94720 USA
    • Physics, University of California, Berkeley

  • Liang Tan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory, USA
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  • David Reichman

    • Department of Chemistry, Columbia University, New York, NY 10027, USA
    • Department of Chemistry, Columbia University
    • Columbia Univ

  • David Egger

    • Department of Physics, Technical University of Munich, 85748 Garching, Germany
    • TU Munich
    • Department of Physics, Technical University of Munich
    • Department of Physics, Technial University of Munich
    • Technical University of Munich

  View abstract →

• HybriD³: Materials Property Database for Hybrid Organic-Inorganic Perovskites

  ORAL

  March 19, 2021, 9:36 AM – March 19, 2021, 9:48 AM

  Presenters

  • Xixi Qin

    • Duke University

  Authors

  • Xixi Qin

    • Duke University

  • Xiaochen Du

    • Duke University

  • Sampreeti Bhattacharya

    • University of North Carolina at Chapel Hill

  • Connor Clayton

    • Carnegie Mellon University

  • Jun Hu

    • University of North Carolina at Chapel Hill

  • Manoj Kumar Jana

    • Duke University

  • Svenja M Janke

    • Duke University

  • Rebecca Lau

    • Duke University

  • Raul Laasner

    • Duke University

  • Andrew Levin

    • National Renewable Energy Laboratory

  • Tianyang Li

    • Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Chi Liu

    • Duke University

  • Haipeng Lu

    • National Renewable Energy Laboratory

  • Juliana Mendes

    • North Carolina State University

  • Matti Ropo

    • University of Turku

  • Dovletgeldi Seyitliyev

    • North Carolina State University
    • Physics, North Carolina State University

  • RUYI SONG

    • Chemistry, Duke University
    • Duke University

  • Matthew C Beard

    • National Renewable Energy Laboratory
    • Chemistry & nanoscience research, National Renewable Energy Laboratory (NREL), Golden, Colorado 80401, USA

  • Kenan Gundogdu

    • North Carolina State University

  • Franky So

    • North Carolina State University

  • Yosuke Kanai

    • University of North Carolina at Chapel Hill

  • Wei You

    • University of North Carolina at Chapel Hill

  • David B. Mitzi

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Volker Blum

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Duke University, USA

  View abstract →

• Computational study of doping the 2D hybrid perovskite phenethylammonium lead iodide with Bi

  ORAL

  March 19, 2021, 9:48 AM – March 19, 2021, 10:00 AM

  Presenters

  • Gabrielle Koknat

    • Mechanical Engineering and Materials Science, Duke University

  Authors

  • Gabrielle Koknat

    • Mechanical Engineering and Materials Science, Duke University

  • Haipeng Lu

    • National Renewable Energy Laboratory

  • Yi Yao

    • Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Xixi Qin

    • Mechanical Engineering and Materials Science, Duke University

  • RUYI SONG

    • Chemistry, Duke University
    • Duke University

  • Tianyang Li

    • Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Ji Hao

    • National Renewable Energy Laboratory
    • Chemistry and Nanoscience Center, National Renewable Energy Laboratory

  • Glenn Teeter

    • National Renewable Energy Laboratory

  • David B. Mitzi

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University

  • Matthew C Beard

    • National Renewable Energy Laboratory
    • Chemistry & nanoscience research, National Renewable Energy Laboratory (NREL), Golden, Colorado 80401, USA

  • Volker Blum

    • Chemistry and Mechanical Engineering and Materials Science, Duke University
    • Duke University
    • Duke University, USA

  View abstract →

• How low-dimensionality alters carrier separation and energy transport in halide perovskites

  ORAL

  March 19, 2021, 10:00 AM – March 19, 2021, 10:12 AM

  Presenters

  • Liang Tan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory, USA
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  Authors

  • Jisook Hong

    • Lawrence Berkeley National Laboratory

  • David Prendergast

    • Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab

  • Liang Tan

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Lawrence Berkeley National Laboratory, USA
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  View abstract →

• Effect of defect densities of n/i interface and the absorber layer in a perovskite solar cell by Solar Cell Capacitance Simulator-1D (SCAPS-1D)

  ORAL

  March 19, 2021, 10:12 AM – March 19, 2021, 10:24 AM

  Presenters

  • Ganga Raj Neupane

    • Physics and Engineering physics, Univ of Tulsa
    • Univ of Tulsa

  Authors

  • Ganga Raj Neupane

    • Physics and Engineering physics, Univ of Tulsa
    • Univ of Tulsa

  • Parameswar Hari

    • Physics and Engineering physics, Univ of Tulsa

  • Rusiri Rathnasekara

    • Physics and Engineering physics, Univ of Tulsa
    • Univ of Tulsa

  View abstract →

• Intrinsic phonon-limited carrier mobilities and electron-phonon dynamics at finite temperature in lead-free halide double perovskite Cs₂AgBi(X=Br,Cl)₆

  ORAL

  March 19, 2021, 10:24 AM – March 19, 2021, 10:36 AM

  Presenters

  • Joshua Leveillee

    • University of Texas at Austin

  Authors

  • Joshua Leveillee

    • University of Texas at Austin

  • Feliciano Giustino

    • Physics, University of Texas at Austin
    • University of Texas at Austin
    • Oden Institute for Computational Engineering and Sciences, University of Texas at Austin
    • Department of Physic, The University of Texas at Austin, Austin, Texas 78712, USA, Oden Institute for Computational Engineering and Sciences
    • Oden Institute, University of Texas at Austin
    • Department of Materials, University of Oxford
    • Department of Physics, University of Texas at Austin
    • ODEN Institute for Computational Engineering and Sciences, University of Texas at Austin

  View abstract →

• The effects of static (non-thermal) vs. dynamic (thermal) local distortions on band gaps of cubic oxide and halide perovskites

  ORAL

  March 19, 2021, 10:36 AM – March 19, 2021, 10:48 AM

  Presenters

  • Xingang Zhao

    • University of Colorado, Boulder

  Authors

  • Xingang Zhao

    • University of Colorado, Boulder

  • Zhi Wang

    • University of Colorado, Boulder

  • Oleksandr Malyi

    • University of Colorado, Boulder

  • alex zunger

    • University of Colorado, Boulder

  View abstract →

• Are hybrid perovskites really defect tolerant?

  ORAL

  March 19, 2021, 10:48 AM – March 19, 2021, 11:00 AM

  Presenters

  • Xie Zhang

    • University of California, Santa Barbara

  Authors

  • Xie Zhang

    • University of California, Santa Barbara

  • Mark Turiansky

    • University of California, Santa Barbara
    • physics, University of California, Santa Barbara

  • Jimmy Shen

    • University of California, Santa Barbara
    • University of California, Berkeley

  • Chris Van de Walle

    • University of California, Santa Barbara
    • Materials, University of California, Santa Barbara
    • Materials Department, University of California, Santa Barbara
    • Materials Department, University of California Santa Barbara

  View abstract →