Computational Materials Design and Discovery -- Semiconductors

Presentations

• Machine learned defect level predictor for semiconductors

  ORAL

  March 5, 2019, 11:15 AM – March 5, 2019, 11:27 AM

  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

  March 5, 2019, 11:27 AM – March 5, 2019, 11:39 AM

  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

  View abstract →

• Polarization engineering with novel nitride heterostructures from first principles

  ORAL

  March 5, 2019, 11:39 AM – March 5, 2019, 11:51 AM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 11:51 AM – March 5, 2019, 12:03 PM

  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

  View abstract →

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

  Invited

  March 5, 2019, 12:03 PM – March 5, 2019, 12:39 PM

  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

  March 5, 2019, 12:39 PM – March 5, 2019, 12:51 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 12:51 PM – March 5, 2019, 1:03 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 1:03 PM – March 5, 2019, 1:15 PM

  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

  View abstract →

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

  ORAL

  March 5, 2019, 1:15 PM – March 5, 2019, 1:27 PM

  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 →

• Structural, electronic and thermoelectric properties of PbTe-based chalcogenide compounds

  ORAL

  March 5, 2019, 1:27 PM – March 5, 2019, 1:39 PM

  Presenters

  • Abhiyan Pandit

    • University of Arkansas

  Authors

  • Abhiyan Pandit

    • University of Arkansas

  • Raad Haleoot

    • University of Arkansas

  • Bothina Hamad

    • University of Arkansas

  View abstract →

• Intermediate-phase method for computing the natural band offset between two materials with dissimilar structures

  ORAL

  March 5, 2019, 1:39 PM – March 5, 2019, 1:51 PM

  Presenters

  • HuiJun Gu

    • Fudan University

  Authors

  • HuiJun Gu

    • Fudan University

  View abstract →