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
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
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.
Received: 23 April 2008
Revised: 14 July 2008
Accepted manuscript online:
PACS:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
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