First-principles study of defect properties of zinc blende MgTe

ORAL

Abstract

We studied the general chemical trends of defect formation in MgTe using first-principles band structure methods. The formation energies and transition energy levels of intrinsic defects and extrinsic impurities and some defect complexes in zinc blende MgTe were calculated systematically using a new hybrid scheme. The limiting factors for $p$- and $n$-type doping in MgTe were investigated. Possible solutions to overcome the doping limitation of MgTe are proposed. The best $p$-type dopant is suggested to be N with nonequilibrium growth process and the best $n$-type dopant is suggested to be I with its doping complex V$_{Mg}$ + 4I$_{Te}$.

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Authors

  • Ji-Hui Yang

    • Key Laboratory for Computational Physical Sciences (MOST) and Surface Physics Laboratory, Fudan University

  • Shiyou Chen

    • Key Laboratory for Computational Physical Sciences (MOST) and Surface Physics Laboratory, Fudan University,

  • Hongjun Xiang

    • Key Laboratory for Computational Physical Sciences (MOST) and Surface Physics Laboratory, Fudan University,

  • Xingao Gong

    • Key Laboratory for Computational Physical Sciences (MOST) and Surface Physics Laboratory, Fudan University,

  • Su-Huai Wei

    • National Renewable Energy Laboratory, Golden, Colorado 80401, USA