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Advanced Approaches in Modeling and Simulation of Defects

FOCUS · B67 · ID: 47656

Presentations

  • Computational Approaches to Defects and Doping in Non-Ideal Semiconductors

    ORAL · Invited

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    Publication: [1] J. Pan, J. Cordell, G.J. Tucker, A.C. Tamboli, A. Zakutayev, S. Lany, "Interplay between Composition, Electronic Structure, Disorder, and Doping due to Dual Sublattice Mixing in Nonequilibrium Synthesis of ZnSnN2:O ", Adv. Mater. 1807406 (2019). DOI: 10.1002/adma.201807406<br>[2] A. Goyal, A. Zakutayev, V. Stevanovic, S. Lany, "Computational Fermi level engineering and doping-type conversion of Mg:Ga2O3 via three-step synthesis process", J. Appl. Phys. 129, 245704 (2021). DOI: 10.1063/5.0051788<br>[3] S.L. Millican, J.M. Clary, C.B. Musgrave, S. Lany, "Redox defect thermochemistry of FeAl2O4 hercynite in water-splitting from first principles methods" (unpublished)

    Presenters

    • Stephan Lany

      National Renewable Energy Laboratory

    Authors

    • Stephan Lany

      National Renewable Energy Laboratory

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  • Ab-initio investigation of Er<sup>3+</sup> defects in tungsten disulfide

    ORAL

    –

    Presenters

    • Gabriel I López-Morales

      The Graduate Center of the City University of New York, New York, New York 10016, USA, The Graduate Center, City University of

    Authors

    • Gabriel I López-Morales

      The Graduate Center of the City University of New York, New York, New York 10016, USA, The Graduate Center, City University of

    • Alexander Hampel

      Simons Foundation

    • Gustavo Lopez

      Lehman College, CUNY

    • Vinod M Menon

      The City College of New York

    • Johannes Flick

      Flatiron Institute, Center for Computational Quantum Physics, Simons Foundation

    • Carlos A Meriles

      City College of New York, The City College of New York

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  • First-principles ionized-impurity scattering and charge transport in doped materials

    ORAL

    –

    Publication: arXiv:2110.04920 (2021)

    Presenters

    • I-Te Lu

      Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA, Caltech

    Authors

    • I-Te Lu

      Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA, Caltech

    • Jin-Jian Zhou

      School of Physics, Beijing Institute of Technology, Department of Applied Physics and Materials Science, California Institute of Technology, Caltech

    • Jinsoo Park

      Department of Applied Physics and Materials Science, California Institute of Technology, Caltech

    • Marco Bernardi

      Department of Applied Physics and Materials Science, California Institute of Technology, Caltech, Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA

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  • Machine Learning Defect Properties of Semiconductors

    ORAL

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    Publication: 1. A. Mannodi-Kanakkithodi et al., "Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide", Chemistry of Materials 31 (10), 3599–3612 (2019).<br>2. A. Mannodi-Kanakkithodi et al., "Machine learned impurity level prediction in semiconductors: the example of Cd-based chalcogenides", npj Computational Materials 6, 39 (2020).<br>3. A. Mannodi-Kanakkithodi et al., "Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles", Journal of Physical Chemistry C. 124, 31, 16729–16738 (2020).<br>4. F. G. Sen et al., "Computational Design of Passivants for CdTe Grain Boundaries", Solar Energy Materials and Solar Cells 232, 111279 (2021).<br>5. A. Mannodi-Kanakkithodi et al., "Universal Machine Learning Framework for Impurity Level Prediction in Group IV, III-V and II-VI Semiconductors", under review. PREPRINT: https://doi.org/10.21203/rs.3.rs-723035/v1 (2021).<br>6. A. Mannodi-Kanakkithodi et al., "Accelerated Screening of Functional Atomic Impurities in Halide Perovskites using High-Throughput Computations and Machine Learning", under review.<br>7. M. P. Polak et al., "Machine Learning for Impurity Charge-State Transition Levels in Semiconductors from Elemental Properties using Multi-Fidelity datasets", under review.

    Presenters

    • Arun Kumar Mannodi Kanakkithodi

      Purdue University

    Authors

    • Arun Kumar Mannodi Kanakkithodi

      Purdue University

    • Xiaofeng Xiang

      University of Washington

    • Jiaqi Yang

      Purdue University

    • Laura Jacoby

      University of Washington

    • Maria K Chan

      Argonne National Laboratory

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  • First-principles study of planar Humble defects in Ge and GeSi alloys

    ORAL

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    Presenters

    • Shang Ren

      Rutgers University

    Authors

    • Shang Ren

      Rutgers University

    • Hongbin Yang

      Rutgers, The State University of New Jersey

    • Sobhit Singh

      Rutgers University, Rutgers University, New Brunswick

    • Eric Garfunkel

      Rutgers University

    • David Vanderbilt

      Rutgers University, Rutgers University, New Brunswick

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  • Prospects for n-type conductivity in cubic boron nitride

    ORAL

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    Publication: M. E. Turiansky, D. Wickramaratne, J. L. Lyons, and C. G. Van de Walle, Appl. Phys. Lett. 119, 162105 (2021).

    Presenters

    • Mark E Turiansky

      University of California, Santa Barbara

    Authors

    • Mark E Turiansky

      University of California, Santa Barbara

    • Darshana Wickramaratne

      United States Naval Research Laboratory

    • John L Lyons

      United States Naval Research Laboratory

    • Chris G Van de Walle

      University of California, Santa Barbara

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  • Molecular dopants in LiGaO<sub>2</sub>: N<sub>2</sub>, NO and O<sub>2</sub> in Ga and Li vacancies

    ORAL

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    Publication: [1] A. Boonchun, K. Dabsamut, and W. R. L. Lambrecht, "First principles study of point defects in LiGaO2," Journal of Applied Physics 126, 155703 (2019).<br>[2] K. Dabsamut, A. Boonchun, and W. R. L. Lambrecht, "First principles study of n- and p-type doping opportunities in LiGaO2," Journal of Physics D: Applied Physics 53 (27), 274002 (2020).<br>

    Presenters

    • Klichchupong Dabsamut

      Kasetsart University

    Authors

    • Klichchupong Dabsamut

      Kasetsart University

    • Adisak Boonchun

      Kasetsart University

    • Walter R Lambrecht

      Case Western Reserve University

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  • Tuning of Band Gap in Doped Diamonds

    ORAL

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    Publication: The results of this work will be used in a paper, which we are preparing right now.

    Presenters

    • Matúš Kaintz

      Czech Technical University in Prague

    Authors

    • Matúš Kaintz

      Czech Technical University in Prague

    • Antonio Cammarata

      Czech Technical University in Prague

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  • Interstitials of binary rock salt compounds

    ORAL

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    Publication: N. Mishra, G. Makov. Point defects in lead sulfide: A first-principles study. Comput. Mater. Sci. 190 (2021) 110285

    Presenters

    • Neeraj Mishra

      Ben-Gurion University of the Negev

    Authors

    • Neeraj Mishra

      Ben-Gurion University of the Negev

    • Guy Makov

      Ben-Gurion University of the Negev

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  • Hyperfine Constant and Binding Energy Calculation of Shallow Donor in Silicon from Pseudopotential and All-Electron Mixed Approach

    ORAL

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    Publication: Hyperfine Constant and Binding Energy Calculation of Shallow Donor in Silicon from Pseudopotential and All-Electron Mixed Approach (planned paper)

    Presenters

    • HONGYANG MA

      UNSW Sydney

    Authors

    • HONGYANG MA

      UNSW Sydney

    • Yu-ling Hsueh

      University of New South Wales

    • Serjaum S Monir

      University of New South Wales, UNSW Sydney, Centre of Excellence for Quantum Computation and Communication Technology, School of Physics, University of New South Wales, Sydney, New South Wales 2052, Australia

    • Rajib Rahman

      University of New South Wales, Silicon Quantum Computing Pty Ltd., Level 2, Newton Building, UNSW Sydney, Kensington, NSW 2052, Australia

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