Structural, electronic, and optical properties of sphalerite ZnS compounds calculated using density functional theory (DFT)

Abstract

"This work studies the structure, electronic and optical properties of zinc blende ZnS by the use of the density functional theory (DFT) on the implemented in CASTEP code. In the generalized gradient approximation (GGA-PBESOL) and in the local density approximation (LDA) and, the exchange–correlation energy and band gap energies were measured. The estimated outcomes lattice constant, bulk modulus elastic constant agrees very well with the existing experiments and theories of data in structural optimization. Our calculated, direct band gap 2.23eV for LDA and 2.078eV for GGA, at the G point, agrees very Weill with the experiments. Also, we have measured the total (DOS) and partial (PDOS) densities of states. Furthermore, the absorption coefficient outcome is discussed in different incident phonon energies which was compared to the available experimental data."