Computational Materials Design and Discovery -- Semiconductors

FOCUS · F16

Presentations

  • Machine learned defect level predictor for semiconductors

    ORAL

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    Presenters

    • Arun Kumar Mannodi Kanakkithodi

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

    Authors

    • Arun Kumar Mannodi Kanakkithodi

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

    • Duyen H Cao

      Materials Science Division, Argonne National Laboratory

    • Nari Jeon

      Materials Science Division, Argonne National Laboratory

    • Ji-Sang Park

      Department of Materials, Imperial College London

    • Michael J Davis

      Chemical Science Division, Argonne National Laboratory

    • Alex Martinson

      Materials Science Division, Argonne National Laboratory, Argonne National Laboratory

    • Maria Chan

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

    View abstract →

  • Ternary semiconductors with tunable band gaps from machine-learning and crystal structure prediction

    ORAL

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    Presenters

    • Maximilian Amsler

      Cornell University

    Authors

    • Maximilian Amsler

      Cornell University

    • Christopher Wolverton

      Northwestern University, Northwestern Univeristy, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

    • Logan Ward

      Northwestern University

    • Vinay I Hegde

      Northwestern Univeristy, Northwestern University, Materials Science and Engineering, Northwestern University, Department of Materials Science and Engineering, Northwestern University

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  • Polarization engineering with novel nitride heterostructures from first principles

    ORAL

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    Presenters

    • Nicholas Adamski

      University of California, Santa Barbara

    Authors

    • Nicholas Adamski

      University of California, Santa Barbara

    • Darshana Wickramaratne

      NRC Research Associate residing at, US Naval Research Laboratory, Washington, DC 20375, USA, Naval Research Laboratory, Materials Department, University of California, Santa Barbara, University of California, Santa Barbara

    • Chris Van de Walle

      University of California, Santa Barbara, Materials Department, University of California, Santa Barbara, University of California, Santa Barbara, CA 93106, USA

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  • First-principles calculations of BAlGaN alloys nearly latticed matched to AlN for deep UV light emission

    ORAL

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    Presenters

    • Logan Williams

      University of Michigan, Material Science and Engineering, University of Michigan, Ann Arbor

    Authors

    • Logan Williams

      University of Michigan, Material Science and Engineering, University of Michigan, Ann Arbor

    • Emmanouil Kioupakis

      University of Michigan, Materials Science and Engineering, University of Michigan, Material Science and Engineering, University of Michigan, Ann Arbor

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  • First-principle study of phosphors for white-LED applications : Stokes shift, emission linewidth and thermal quenching.

    Invited

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    Presenters

    • Xavier Gonze

      Université catholique de Louvain, Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium, IMCN, Université catholique de Louvain, Universite catholique de Louvain

    Authors

    • Xavier Gonze

      Université catholique de Louvain, Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium, IMCN, Université catholique de Louvain, Universite catholique de Louvain

    • Yongchao Jia

      IMCN, Université catholique de Louvain

    • Anna Miglio

      Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium, IMCN, Université catholique de Louvain

    • Samuel Poncé

      Department of Materials, Oxford University

    • Masayoshi Mikami

      Yokohama R&D Center, Mitsubishi Chemical Corporation

    View abstract →

  • Dielectric Behavior as a Screen in Rational Searches for Overlooked Electronic Materials: Metal Pnictide Sulfosalts

    ORAL

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    Presenters

    • Xin He

      Jilin University, School of Materials Science and Engineering, Jilin University, Jinlin University

    Authors

    • Xin He

      Jilin University, School of Materials Science and Engineering, Jilin University, Jinlin University

    • David Joseph Singh

      Department of Physics and Astronomy, University of Missouri

    • Patsorn Boon-on

      Institute of Nanoscience and Department of Physics, National Chung Hsing University

    • Ming-Way Lee

      Institute of Nanoscience and Department of Physics, National Chung Hsing University

    • Lijun Zhang

      Jilin University, School of Materials Science and Engineering, Jilin University, College of Materials Science and Engineering, Jilin University, Jinlin University

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  • Sn(II)-containing phosphates as promising p-type optoelectronic semiconductors

    ORAL

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    Presenters

    • Tianshu Li

      Jilin University

    Authors

    • Tianshu Li

      Jilin University

    • Qiaoling Xu

      Jilin University

    • Haowei Peng

      Temple University

    • David Singh

      University of Missouri, Physics, University of Missouri, University of Missouri-Columbia, University of missouri, Department of Physics and Astronomy, University of Missouri

    • Lijun Zhang

      Jilin University, School of Materials Science and Engineering, Jilin University, College of Materials Science and Engineering, Jilin University, Jinlin University

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  • Computational design of new polymorphs of two-dimensional semiconductor InSe with enhanced interlayer interaction

    ORAL

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    Presenters

    • Yuanhui Sun

      Jilin University

    Authors

    • Yuanhui Sun

      Jilin University

    • Song-Lin Li

      Nanjing University

    • Koushik Biswas

      Arkansas State University

    • Lijun Zhang

      Jilin University, School of Materials Science and Engineering, Jilin University, College of Materials Science and Engineering, Jilin University, Jinlin University

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  • A quantum-mechanical map for bonding and properties in materials

    ORAL

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    Presenters

    • Jean-Yves Raty

      University of Liege

    Authors

    • Jean-Yves Raty

      University of Liege

    • Mathias Schumacher

      RWTH Aachen

    • Pavlo Golub

      National University of Singapore

    • Volker L Deringer

      Cambridge University, University of Cambridge

    • Carlo Gatti

      CNR-ISTM Università degli Studi di Milano

    • Matthias Wuttig

      I. Physikalisches Institut, RWTH Aachen University, Aachen, Germany, RWTH Aachen

    View abstract →