First principle studies of ZnO1-xSx alloys under high pressure

Abstract 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, P 2 1 / m Zn 8 O 2 S 6 , 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 P 2 1 / m Zn 8 O 2 S 6 is calculated using a hybrid functional, which shows that P 2 1 / m Zn 8 O 2 S 6 initially increases and then decreases. We also believe that P 2 1 / m Zn 8 O 2 S 6 may be a potential material for increasing the efficiency of solar cells.