Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd_(1-x)O Alloys

作     者：Ya-Wei Zhang Kai-Ke Yang Hui-Xiong Deng 张亚伟;杨凯科;邓惠雄

作者机构：State Key Laboratory of Superlattices and MicrostructuresInstitute of Semiconductors Chinese Academy of SciencesBeijing 100083 School of Physical SciencesUniversity of Chinese Academy of SciencesBeijing 100049 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2018年第35卷第5期

页      面：87-90页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Supported by the National Natural Science Foundation of China under Grant Nos 11474273 and 11634003 the Youth Innovation Promotion Association of Chinese Academy of Sciences under Grant No 2017154 

主　　题：Structural Phase Transition and a Mutation of Electron Mobility in Zn_xCd x)O Alloys Zn 

摘      要：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_xCd（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 Zn O/Cd O alloy as an attractive candidate for photo-electrochemical and solar cell power applications.