A theoretical investigation of ZnO_xS_1–x alloy band structure

Abstract

We report the properties of ordered ZnO_xS_1–x alloys calculated in various structures (CuAu–I, Cu₃Au, Luzonite and Famatinite) using a first-principles total-energy formalism based on the hybrid full-potential augmented plane-wave plus local orbitals (APW + lo) method, within the local-density approximation (LDA). The calculated band gaps of the alloys are direct and range from 0.49 for O-rich to 1.55 eV for S-rich ZnO_xS_1–x. The non linear variation of the band gap energy is related to the large electronegativity difference between O and S. (© 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)