中国物理B ›› 2008, Vol. 17 ›› Issue (11): 4279-4284.doi: 10.1088/1674-1056/17/11/053

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First-principle study of native defects in CuScO2 and CuYO2

方志杰1, 石丽洁2, 刘永辉2   

  1. (1)School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing 100083, China;State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China; (2)State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
  • 收稿日期:2008-04-23 修回日期:2008-07-14 出版日期:2008-11-20 发布日期:2008-11-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60325416, 60521001, 90301007 and 60576036).

First-principle study of native defects in CuScO2 and CuYO2

Fang Zhi-Jie (方志杰)ab, Shi Li-Jie (石丽洁)b, Liu Yong-Hui (刘永辉)b   

  1. a School of Mechanics and Civil Engineering, China University of Mining and Technology, Beijing 100083, China; b State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
  • Received:2008-04-23 Revised:2008-07-14 Online:2008-11-20 Published:2008-11-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60325416, 60521001, 90301007 and 60576036).

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摘要： This paper studies the electronic structure and native defects in transparent conducting oxides CuScO$_{2}$ and CuYO$_{2}$ using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, Cu$M$O$_{2}$($M=$ Sc, Y) is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO$_{2}$ and CuYO$_{2}$. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

关键词: Cu$M$O$_{2}$, native defects, vienna {\it ab-initio} simulation package (VASP)

Abstract: This paper studies the electronic structure and native defects in transparent conducting oxides CuScO$_{2}$ and CuYO$_{2}$ using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, Cu$M$O$_{2}$($M=$ Sc, Y) is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO$_{2}$ and CuYO$_{2}$. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

Key words: Cu$M$O$_{2}$, native defects, vienna ab-initio simulation package (VASP)

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

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61.72.J- (Point defects and defect clusters) 71.20.Ps (Other inorganic compounds) 71.55.Ht (Other nonmetals)