Focus Session: Defects in Semiconductors: Computational Methods

Presentations

• Free-carrier effects on electronic and optical properties of binary oxide semiconductors

  ORAL

  March 3, 2014, 11:15 AM – March 3, 2014, 11:27 AM

  Authors

  • Andre Schleife

    • Lawrence Livermore Natl. Lab. and Univ. of Illinois

  • Claudia Roedl

    • LSI, Ecole Polytechnique, CNRS, CEA, Palaiseau, France

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• Bound and Unbound: Stabilizing the Anionic States of Adamantane through Functionalization

  ORAL

  March 3, 2014, 11:27 AM – March 3, 2014, 11:39 AM

  Authors

  • Zachary Pozun

    • University of Pittsburgh

  • Vamsee Voora

    • University of Pittsburgh

  • Michael Falcetta

    • Grove City College

  • Kenneth Jordan

    • University of Pittsburgh

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• A bound exciton model of acceptors in semiconductors

  ORAL

  March 3, 2014, 11:39 AM – March 3, 2014, 11:51 AM

  Authors

  • Yong Zhang

    • University of North Carolina at Charlotte

  • Jianwei Wang

    • University of North Carolina at Charlotte

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• First principle prediction of shallow defect level binding energies and deep level nonradiative recombination rates

  COFFEE_KLATCH · Invited

  March 3, 2014, 11:51 AM – March 3, 2014, 12:27 PM

  Authors

  • Linwang Wang

    • Lawrence Berkeley National Laboratory
    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • JCAP, Materials Sciences Division, Lawrence Berkeley National Lab
    • Material Science Division, Lawrence Berkeley National Laboratory

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• First-principles theory of radiative and nonradiative carrier capture rates at defects in semiconductors

  ORAL

  March 3, 2014, 12:27 PM – March 3, 2014, 12:39 PM

  Authors

  • Audrius Alkauskas

    • University of California Santa Barbara

  • Cyrus E. Dreyer

    • University of California Santa Barbara

  • John L. Lyons

    • University of California Santa Barbara

  • Qimin Yan

    • University of California Santa Barbara

  • Chris G. Van de Walle

    • University of California Santa Barbara

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• Recombination driven vacancy motion - a mechanism of memristive switching in oxides

  ORAL

  March 3, 2014, 12:39 PM – March 3, 2014, 12:51 PM

  Authors

  • Xiao Shen

    • Vanderbilt University

  • Yevgeniy S. Puzyrev

    • Vanderbilt University

  • Sokrates T. Pantelides

    • Vanderbilt University, ORNL

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• The impact of +U term on the electronic structure of Mn and Fe ions and of the gallium vacancy in GaN: GGA+U calculations

  ORAL

  March 3, 2014, 12:51 PM – March 3, 2014, 1:03 PM

  Authors

  • Piotr Boguslawski

    • Institute of Physics PAS

  • Oksana Volnianska

    • Institute of Physics PAS

  • Tomasz Zakrzewski

    • Institute of Physics PAS

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• Relating the defect band gap and the density functional band gap

  ORAL

  March 3, 2014, 1:03 PM – March 3, 2014, 1:15 PM

  Authors

  • Peter Schultz

    • Sandia National Laboratories

  • Arthur Edwards

    • AFRL/RVSE
    • Air Force Research Laboratory

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• Convergence of density and hybrid functional defect calculations for compound semiconductors

  ORAL

  March 3, 2014, 1:15 PM – March 3, 2014, 1:27 PM

  Authors

  • Stephan Lany

    • NREL

  • Haowei Peng

    • NREL

  • David Scanlon

    • University College London

  • Vladan Stevanovic

    • CSM

  • Julien Vidal

    • IRDEP

  • Graeme Watson

    • Trinity College

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• From Light Impurity Doping to Complete Cation Exchange in Semiconductor Nanocrystals: The Role of Coulomb Interactions

  ORAL

  March 3, 2014, 1:27 PM – March 3, 2014, 1:39 PM

  Authors

  • Steven Erwin

    • Naval Research Lab

  • Florian Ott

    • ETH Zurich

  • David Norris

    • ETH Zurich

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• Electronic structure and van der Waals interactions in the stability and mobility of point defects in semiconductors

  ORAL

  March 3, 2014, 1:39 PM – March 3, 2014, 1:51 PM

  Authors

  • Wang Gao

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft

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• spds* Tight-Binding Model for Transition Metal Dopants in SiC

  ORAL

  March 3, 2014, 1:51 PM – March 3, 2014, 2:03 PM

  Authors

  • Victoria R. Kortan

    • Optical Science and Technology Center \& Department of Physics and Astronomy, University of Iowa, Iowa City, IA, USA

  • C\"{u}neyt \c{S}ahin

    • Optical Science and Technology Center and Department of Physics and Astronomy, University of Iowa, Iowa City, Iowa 52242, USA
    • Optical Science and Technology Center \& Department of Physics and Astronomy, University of Iowa, Iowa City, IA, USA

  • Michael E. Flatt\'e

    • Department of Physics and Astronomy and Optical Science and Technology Center, University of Iowa
    • Optical Science and Technology Center \& Department of Physics and Astronomy, University of Iowa, Iowa City, IA, USA
    • University of Iowa

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• Simulated doping of Si from first principles using pseudo-atoms

  ORAL

  March 3, 2014, 2:03 PM – March 3, 2014, 2:15 PM

  Authors

  • Ofer Sinai

    • Dept. of Materials and Interfaces, Weizmann Institute of Science, Rehovot 7610001

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science, Israel
    • Dept. Materials and Interfaces, Weizmann Institute
    • Weizmann Institute of Science
    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Dept. of Materials and Interfaces, Weizmann Institute of Science, Rehovot 7610001
    • Department of Materials and Interfaces, Weizmann Institute of Science, Israel

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