First principle studies of ZnO1-xSx alloys under high pressure

The ab initio evolutionary algorithm is used to search for all thermodynamically stable ZnOS alloys at extreme pressure. Our calculations enable the discovery of a new stable structure at high pressure, namely, P2(1)/m Zn8O2S6, as well as several metastable structures. We find that pressure can be used as an effective approach to forming stable ZnOS alloys. The variation in band gap of P2(1)/m Zn8O2S6 is calculated using a hybrid functional, which shows that P2(1)/m Zn8O2S6 initially increases and then decreases. We also believe that P2(1)/m Zn8O2S6 may be a potential material for increasing the efficiency of solar cells. (C) 2019 Elsevier B.V. All rights reserved.