First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

Abstract

We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å, completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively.

Ground State Properties of the Wide Band Gap Semiconductor Beryllium Sulfide (BeS)

“…We employed the Ceperley and Alder’s [ 20 ] local density approximation potential, which was parameterized by Vosko et al [ 21 ]. Based on DFT, it fully minimized the energy functional with the Bagayoko, Zhao, and Williams (BZW) method [ 22 , 23 , 24 ], as enhanced by Ekuma and Franklin (BZW-EF) [ 25 , 26 , 27 , 28 ], while implementing the linear combination of atomic orbitals (LCAO). We employed a program package developed at the Ames Laboratory of the U.S. Department of Energy, Ames, Iowa [ 29 , 30 ].…”

White light-emitting, biocompatible, water-soluble metallic magnesium nanoclusters for bioimaging applications

“…It was observed that the MgS bandgap varied from 4.0 to 4.80 eV. [81][82][83][84][85]. Furthermore, it is observed that the absorbance shifts from 280 nm → 264 nm, as compared to the pure aqueous BSA solution, indicating three possibilities (i) formation of ultrasmall-sized nanocluster or (ii) electron transfer occurring between the tryptophan residue (BSA) and FMNCs, or (iii) both.…”