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.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Sha X,Tian F,Li D,Duan D,Chu B,Liu Y,Liu B,Cui Tdoi
10.1038/srep11003subject
Has Abstractpub_date
2015-07-17 00:00:00pages
11003issn
2045-2322pii
srep11003journal_volume
5pub_type
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