First-principles calculation on thermodynamic properties of ZnO1-x S x alloys with concidering lattice vibrations

Abstract

Abstract Thermodynamic properties of zinc-blende (ZB) and wurtzite (WZ) ZnO1-x S x has been studied with the first-principles methods. The critical temperature for separation is 1981 K for the ZB structures and 1563 K for the WZ structures with the inclusion of lattice vibrations which leads to a large reduction with 20.7 % and 16.7 % for the ZB and WZ structures, respectively. And with the analysis of the phase diagram, The lower critical temperature and the more symmetric phase diagram of WZ structure indicate it has better thermodynamic stability, which is in agreement with experiments.