Electronic structure and elastic properties of ZnSe: A first principles study

Abstract

The electronic structure and elastic properties of wide-band gap semiconductor ZnSe have been investigated using CRYSTAL17 package based on linear combination of atomic orbitals (LCAO) within the framework of density functional theory (DFT). In this package, different exchange-correlation functional have taken into account within the local density approximation (LDA) and generalized gradient approximation (GGA). The electronic band structure and density of states along-with physical properties like lattice parameters, elastic constants, shear modulus, Young՛s modulus, Poisson՛s ratio, bulk modulus and pressure derivative of the bulk modulus have computed. The computed results are compared with the available theoretical calculations and experimental data.