期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 788, 期 -, 页码 905-911出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2019.02.120
关键词
First-principles calculations; Semiconductor; ZnO1-xSx alloy
资金
- National Natural Science Foundation of China [11574109, 51632002, 51572108, 91745203, 11634004]
- National Key Research and Development Program of China [2018YFA0305900, 2016YFB0201204]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT_15R23]
- National Found for Fostering Talents of basic Science [J1103202]
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.
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