期刊
SCIENTIFIC REPORTS
卷 5, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/srep11003
关键词
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资金
- National Basic Research Program of China [2011CB808200]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT1132]
- National Natural Science Foundation of China [51032001, 11074090, 11104102, 10979001, 51025206, 11404134, 11204100]
- National Fund for Fostering Talents of basic Science [J1103202]
CaxZn1-xO alloys are potential candidates to achieve wide band-gap, which might significantly promote the band gap engineering and heterojunction design. We performed a crystal structure search for CaO-ZnO system under pressure, using an ab initio evolutionary algorithm implemented in the USPEX code. Four stable ordered CaxZn1-xO structures are found in the pressure range of 8.7-60 GPa. We further constructed the pressure vs. composition phase diagram of CaO-ZnO alloys based on the detailed enthalpy calculations. With the increase in Ca concentration, the CaO-ZnO alloy first undergoes a hexagonal to monoclinic transition, and then transforms back to a hexagonal phase. At Above 9 GPa, there is no cubic structure in the alloys, in contrast to the insostructural components (B1-B1). The band gap of the CaxZn1-xO alloy shows an almost linear increase as a function of the Ca concentration. We also investigated the variation regularity of the band gap under pressure.
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