Ab-initio Computations Of Electronic, Transport, And Structural Properties Of Zinc Blende Beryllium Selenide (Zb-bese).

ORAL

Abstract

We report results from several ab-initio, self-consistent computations of electronic, transport and bulk properties of \textit{zinc blende }beryllium selenide (\textit{zb}-BeSe). Our non relativistic calculations utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). The key distinction of our calculations from other DFT ones is our implementation of the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). Our calculated, indirect band gap is 5.46 eV, from à to a conduction band minimum between à and X, for a room temperature lattice constant of 5.152 {\AA}. Available, room temperature experimental band gaps of 5.5 eV (direct) and 4.0 -- 4.5 eV (unspecified) point to the need for additional measurements. Our calculated bulk modulus of 92.35 GPa is in excellent agreement with experiment (92.2 $\pm$ 1.8 GPa). Our predicted equilibrium lattice constant and band gap, at zero temperature, are 5.0438 {\AA} and 5.4 eV, respectively.

*Work funded in part by the US Department of Energy (DOE), National Nuclear Security Administration (NNSA) (Award No.DE-NA0002630), the National Science Foundation (NSF) (Award No, 1503226), LaSPACE, and LONI-SUBR.

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Authors

  • Richard Inakpenu

    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA

  • Cheick Bamba

    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA

  • Ifeanyi Nwigboji

    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA

  • Lashounda Franklin

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Yuriy Malozovsky

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.

  • Guang-Lin Zhao

    • Southern University and A&M College
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Southern University and A \& M College, Baton Rouge, Louisiana

  • Diola Bagayoko

    • Department of Physics Southern University and A&M College, Baton Rouge, LA 70813
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA
    • Department of Mathematics and Physics, Southern University and A & M College, Baton Rouge, LA, 70810, USA.