First Principles Approaches to Defects

Presentations

• First principles study of defect properties of II-VI photovoltaic materials

  Invited

  March 4, 2020, 10:00 AM – March 4, 2020, 10:36 AM

  Presenters

  • Suhuai Wei

    Beijing Computational Science Research Center, Beijing Computational Science Res Ctr

  Authors

  • Suhuai Wei

    Beijing Computational Science Research Center, Beijing Computational Science Res Ctr

  View abstract →

• First-Principles Study on the Defect Physics of Ternary Chalcopyrite ZnGeP₂ through Hybrid Functional

  ORAL

  March 4, 2020, 10:36 AM – March 4, 2020, 10:48 AM

  Presenters

  • Menglin Huang

    East China Normal University

  Authors

  • Menglin Huang

    East China Normal University

  • Shanshan Wang

    East China Normal University

  • Shiyou Chen

    East China Normal University

  View abstract →

• Dimensionality-suppressed chemical doping in 2D semiconductors: the cases of phosphorene, MoS₂, and ReS₂ from first-principles

  ORAL

  March 4, 2020, 10:48 AM – March 4, 2020, 11:00 AM

  Presenters

  • Ji-Hui Yang

    Department of Physics, Fudan University

  Authors

  • Ji-Hui Yang

    Department of Physics, Fudan University

  View abstract →

• First-principles study of defect physics in a photovoltaic semiconductor Cu₂ZnGeSe₄

  ORAL

  March 4, 2020, 11:00 AM – March 4, 2020, 11:12 AM

  Presenters

  • Lele Cai

    East China Normal University

  Authors

  • Lele Cai

    East China Normal University

  • Shiyou Chen

    East China Normal University

  View abstract →

• First principles calculations of phonons and Raman and infrared spectra in ZnGeGa₂N₄ .

  ORAL

  March 4, 2020, 11:12 AM – March 4, 2020, 11:24 AM

  Presenters

  • Amol Ratnaparkhe

    Case Western Reserve University

  Authors

  • Amol Ratnaparkhe

    Case Western Reserve University

  • Walter Lambrecht

    Case Western Reserve University

  View abstract →

• Energy landscape of vacancy-related defects in silicon: a comprehensive picture from DFT and GW

  ORAL

  March 4, 2020, 11:24 AM – March 4, 2020, 11:36 AM

  Presenters

  • Gabriela Herrero-Saboya

    CEA de Bruyeres-le-Chatel

  Authors

  • Gabriela Herrero-Saboya

    CEA de Bruyeres-le-Chatel

  • Layla Martin-Samos

    CNR-IOM Democritos

  • Anne Hemeryck

    LAAS-CNRS

  • Nicolas Richard

    CEA de Bruyeres-le-Chatel

  View abstract →

• Charged Defects in TiO₂Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties

  ORAL

  March 4, 2020, 11:36 AM – March 4, 2020, 11:48 AM

  Presenters

  • Saswata Bhattacharya

    Physics, Indian Institute of Technology Delhi, Department of Physics, Indian Institute of Technology Delhi, Indian Inst of Tech-New Delhi, Dept of Physics, Indian Istitute of Technology Delhi, New Delhi, Physics, Indian Institute of Technology, IIT Delhi

  Authors

  • Pooja Basera

    Indian Inst of Tech-New Delhi

  • Saswata Bhattacharya

    Physics, Indian Institute of Technology Delhi, Department of Physics, Indian Institute of Technology Delhi, Indian Inst of Tech-New Delhi, Dept of Physics, Indian Istitute of Technology Delhi, New Delhi, Physics, Indian Institute of Technology, IIT Delhi

  View abstract →

• The Barrier to the Small Polaron Formation in Metal Peroxides

  ORAL

  March 4, 2020, 11:48 AM – March 4, 2020, 12:00 PM

  Presenters

  • Shuaishuai Yuan

    McGill Univ

  Authors

  • Shuaishuai Yuan

    McGill Univ

  • Zi Wang

    McGill Univ

  • Maximilian L. F. Baron

    McGill Univ

  • Kirk H Bevan

    McGill Univ

  View abstract →

• Machine learned defect and impurity levels in perovskite halides and CdTe

  ORAL

  March 4, 2020, 12:00 PM – March 4, 2020, 12:12 PM

  Presenters

  • Arun Kumar Mannodi Kanakkithodi

    Argonne Natl Lab

  Authors

  • Arun Kumar Mannodi Kanakkithodi

    Argonne Natl Lab

  • Fatih G Sen

    Argonne Natl Lab

  • Michael Toriyama

    Argonne Natl Lab, Northwestern University

  • Michael J Davis

    Argonne Natl Lab

  • Maria Chan

    Argonne Natl Lab, Center for Nanoscale Materials, Argonne National Laboratory

  View abstract →

• Many-body embedding for excited states of Fe in III-nitrides

  ORAL

  March 4, 2020, 12:12 PM – March 4, 2020, 12:24 PM

  Presenters

  • Cyrus Dreyer

    Columbia University, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th, Department of Physics and Astronomy, Stony Brook University, State Univ of NY - Stony Brook, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th

  Authors

  • Cyrus Dreyer

    Columbia University, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th, Department of Physics and Astronomy, Stony Brook University, State Univ of NY - Stony Brook, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th

  • Lukas Muechler

    Center for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, New York 10010, USA, Center for Computational Quantum Physics, Flatiron Institute, Center for Computational Quantum Physics, The Flatiron Institute

  • Malte Roesner

    Radboud University, Institute for Molecules and Materials, Radboud University, Radboud University, Institute for Molecules & Materials, Heijendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands, Theory of Condensed Matter Department, Radboud University

  View abstract →

• Monte Carlo Simulations of Non-Linear Evolution of Materials Resistivity

  ORAL

  March 4, 2020, 12:24 PM – March 4, 2020, 12:36 PM

  Presenters

  • Steven Hancock

    University of Georgia

  Authors

  • Steven Hancock

    University of Georgia

  • Yohannes Abate

    University of Georgia

  • David P Landau

    University of Georgia

  View abstract →

• Formation energies of charged defects in 2D materials - a new perspective

  ORAL

  March 4, 2020, 12:36 PM – March 4, 2020, 12:48 PM

  Presenters

  • Andrew O'Hara

    Department of Physics and Astronomy, Vanderbilt Univ, Department of Physics and Astronomy, Vanderbilt University, Vanderbilt University

  Authors

  • Andrew O'Hara

    Department of Physics and Astronomy, Vanderbilt Univ, Department of Physics and Astronomy, Vanderbilt University, Vanderbilt University

  • Blair Tuttle

    Department of Physics, Penn State Behrend

  • Xiaoguang Zhang

    University of Florida, Department of Physics, University of Florida, Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida, Physics, University of Florida

  • Sokrates T Pantelides

    Department of Physics and Astronomy, Vanderbilt Univ, Department of Physics and Astronomy, Vanderbilt University, Vanderbilt University

  View abstract →

• Origin of n-type conductivity of monolayer MoS2

  ORAL

  March 4, 2020, 12:48 PM – March 4, 2020, 1:00 PM

  Presenters

  • Akash Singh

    Indian Institute of Science

  Authors

  • Akash Singh

    Indian Institute of Science

  • Abhishek Singh

    Indian Institute of Science

  View abstract →