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.

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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.