Ab-initio study of fundamental properties of ternary ZnO1− x S x alloys by using special quasi-random structures.

Highlights: [•] Electronic and optical properties of the special quasi-random structure of ZnO1− x S x alloy are investigated. [•] The calculations are performed for both rock salt (RS) and zinc blende (ZB) phases. [•] The compound under study has metallic behavior in RS phase for x =0.50 and 0.75. [•] The semiconducting behavior of the compounds increases in ZB phase with doping order. [•] Optical functionality for the ZnO1− x S x alloys increases with increasing S. [Copyright &y& Elsevier]