Ab initio investigation of CaO-ZnO alloys under high pressure
Xiaojing Sha1, Fubo Tian1, Da Li1
1State Key Laboratory of Superhard Materials, College of physics, Jilin University, Changchun, 130012, P. R. China.
Abstract:
Ca(x)Zn(1-x)O 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 Ca(x)Zn(1-x)O 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 Ca(x)Zn(1-x)O 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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