Author(s)

Richard Inakpenu¹, Cheick Bamba¹, Ifeanyi H. Nwigboji², Lashounda Franklin¹, Yuriy Malozovsky¹, Guang-Lin Zhao¹, Diola Bagayoko¹

¹Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, USA.
²Computational Science Program, University of Texas at El Paso, El Paso, Texas, USA.

We report results from several ab-initio computations of electronic, transport and bulk properties of zinc-blende beryllium selenide (zb-BeSe). Our nonrelativistic 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 calculations is the implementation of the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), in the LCAO formalism. Our calculated, indirect band gap is 5.46 eV, from Γ to a conduction band minimum between Г and X, for a room temperature lattice constant of 5.152 Å. Available, room temperature experimental band gaps of 5.5 (direct) and 4 - 4.5 (unspecified) point to the need for additional measurements of this gap. Our calculated bulk modulus of 92.35 GPa is in excellent agreement with experiment (92.2 ± 1.8 GPa). Our predicted equilibrium lattice constant and band gap, at zero temperature, are 5.0438 Å and 5.4 eV, respectively.

Density Functional Theory (DFT), LDA, Ab-Initio Calculations, Band Gap, BZW-EF Method

Inakpenu, R. , Bamba, C. , Nwigboji, I. , Franklin, L. , Malozovsky, Y. , Zhao, G. and Bagayoko, D. (2017) Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe). Journal of Modern Physics, 8, 552-566. doi: 10.4236/jmp.2017.84037.