Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

TLDR: In this article, a pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code, is used for the exchange-correlation (XC) potential.

Abstract: Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo‐potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange‐correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.