Advanced Approaches in Modeling and Simulation of Defects

FOCUS · B67 · ID: 47656

Presentations

  • 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
    [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
    [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S. Lany, "Redox defect thermochemistry of FeAl2O4 hercynite in water-splitting from first principles methods" (unpublished)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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  • ORAL

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    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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  • ORAL

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    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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  • 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).
    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).
    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).
    4. F. G. Sen et al., "Computational Design of Passivants for CdTe Grain Boundaries", Solar Energy Materials and Solar Cells 232, 111279 (2021).
    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).
    6. A. Mannodi-Kanakkithodi et al., "Accelerated Screening of Functional Atomic Impurities in Halide Perovskites using High-Throughput Computations and Machine Learning", under review.
    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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  • 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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  • 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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  • 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).
    [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).

    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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  • 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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  • 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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  • 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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