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- W2914365220 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, P21/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 P21/m Zn8O2S6 is calculated using a hybrid functional, which shows that P21/m Zn8O2S6 initially increases and then decreases. We also believe that P21/m Zn8O2S6 may be a potential material for increasing the efficiency of solar cells." @default.
- W2914365220 created "2019-02-21" @default.
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- W2914365220 date "2019-06-01" @default.
- W2914365220 modified "2023-10-14" @default.
- W2914365220 title "First principle studies of ZnO1-xSx alloys under high pressure" @default.
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- W2914365220 doi "https://doi.org/10.1016/j.jallcom.2019.02.120" @default.
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