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Density functional theory study on transparent conductive oxide CuScO2

Fang Zhi-Jie Mo Man Zhu Ji-Zhen Yang Hao

Density functional theory study on transparent conductive oxide CuScO2

Fang Zhi-Jie, Mo Man, Zhu Ji-Zhen, Yang Hao
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  • Received Date:  30 March 2012
  • Accepted Date:  17 June 2012
  • Published Online:  20 November 2012

Density functional theory study on transparent conductive oxide CuScO2

  • 1. Department of Information and Computation of Science, Guangxi University of Technology, Liuzhou 545006, China;
  • 2. State Key Laboratory for Superlattics and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 11147195), Guangxi Experiment Centre of Science and Technology (Grant No. LGZXKF201204), and the Science Plan Projects of Guangxi Provincial Education Department (Grant No. 200103YB102).

Abstract: Using the first-principle method within the generalized gradient approximation, in this paper we study the band structure, state density and doping level of transparent conductive oxide CuScO2. The calculated results show that the valence band of CuScO2 is composed mainly of 3d of Cu, and 2p of O; while the conduct band is comprised mainly of 3d of Sc. Through the +U correction, with the increase of the value of U, the conduct band of CuScO2 becomes split, and results in the enlarged band gap, which shows that the +U correction can improve the band gap of CuScO2. By comparing all kinds of dopant level in CuScO2, it found that the substitution of Mg for Sc can effectively improve the p-type conductivity in CuScO2.

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