1State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083 2School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049
Abstract：We investigate the electronic structures and phase stability of ZnO, CdO and the related alloys in rocksalt (B1) and wurzite (B4) crystal, using the first-principle density functional theory within the hybrid functional approximation. By varying the concentration of Zn components from 0% to 100%, we find that the Zn$_{x}$Cd$_{1-x}$O alloy undergoes a phase transition from octahedron to tetrahedron at $x=0.32$, in agreement with the recent experimental findings. The phase transition leads to a mutation of the electron mobility originated from the changes of the effective mass. Our results qualify ZnO/CdO alloy as an attractive candidate for photo-electrochemical and solar cell power applications.
2018, Vol. 35 
