FANG Zhi-Jie1,2, FANG Cheng2, SHI Li-Jie2, LIU Yong-Hui2, HE Man-Chao1
1School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing 1000832State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, PO Box 912, Beijing100083
First-Principles Study of Defects in CuGaO2
FANG Zhi-Jie1,2, FANG Cheng2, SHI Li-Jie2, LIU Yong-Hui2, HE Man-Chao1
1School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing 1000832State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, PO Box 912, Beijing100083
摘要Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.
Abstract：Using the first-principles methods, we study the electronic structure, intrinsic and extrinsic defects doping in transparent conducting oxides CuGaO2. Intrinsic defects, acceptor-type and donor-type extrinsic defects in their relevant charge state are considered. The calculation result show that copper vacancy and oxygen interstitial are the relevant defects in CuGaO2. In addition, copper vacancy is the most efficient acceptor. Substituting Be for Ga is the prominent acceptor, and substituting Ca for Cu is the prominent donors in CuGaO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials in CuGaO2.
FANG Zhi-Jie;FANG Cheng;SHI Li-Jie;LIU Yong-Hui;HE Man-Chao. First-Principles Study of Defects in CuGaO2[J]. 中国物理快报, 2008, 25(8): 2997-3000.
FANG Zhi-Jie, FANG Cheng, SHI Li-Jie, LIU Yong-Hui, HE Man-Chao. First-Principles Study of Defects in CuGaO2. Chin. Phys. Lett., 2008, 25(8): 2997-3000.
2008, Vol. 25 
