Defect properties of CuCrO2: A density functional theory calculation

doi:10.1088/1674-1056/21/8/087105

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87105-087105.doi: 10.1088/1674-1056/21/8/087105

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Defect properties of CuCrO₂: A density functional theory calculation

方志杰^{a b}, 朱基珍^a, 周江^a, 莫曼^a

a Department of Information and Computation of Science, Guangxi University of Technology, Liuzhou 545006, China;
b State Key Laboratory for Superlattics and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P. O. Box 912, Beijing 100083, China

收稿日期:2012-01-17 修回日期:2012-03-01 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11147195), the Science Fund from the Guangxi Experiment Centre of Science and Technology (Grant No. LGZXKF201204), and the Science Plan Projects of the Education Department of Guangxi Zhuang Autonomous Region (Grant No. 200103YB102).

Defect properties of CuCrO₂: A density functional theory calculation

Fang Zhi-Jie (方志杰)^{a b}, Zhu Ji-Zhen (朱基珍)^a, Zhou Jiang (周江)^a, Mo Man (莫曼)^a

a Department of Information and Computation of Science, Guangxi University of Technology, Liuzhou 545006, China;
b State Key Laboratory for Superlattics and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P. O. Box 912, Beijing 100083, China

Received:2012-01-17 Revised:2012-03-01 Online:2012-07-01 Published:2012-07-01
Contact: Fang Zhi-Jie E-mail:nnfang@semi.ac.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11147195), the Science Fund from the Guangxi Experiment Centre of Science and Technology (Grant No. LGZXKF201204), and the Science Plan Projects of the Education Department of Guangxi Zhuang Autonomous Region (Grant No. 200103YB102).

摘要/Abstract

摘要： Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO₂. Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V_{m Cu}, O_i, and O_{m Cu} are the relevant intrinsic defects in CuCrO₂; among these intrinsic defects, V_{m Cu} is the most efficient acceptor in CuCrO₂. It finds that all the donor-type extrinsic defects are difficult to induce n-conductivity in CuCrO₂ because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO₂. Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO₂.

关键词: first-principle, defects, formation energy

Abstract: Using the first-principles methods, we study the formation energetics properties of intrinsic defects, and the charge doping properties of extrinsic defects in transparent conducting oxides CuCrO₂. Intrinsic defects, some typical acceptor-type, and donor-type extrinsic defects in their relevant charge state are considered. By systematically calculating the formation energies and transition energy, the results of calculation show that, V_{m Cu}, O_i, and O_{m Cu} are the relevant intrinsic defects in CuCrO₂; among these intrinsic defects, V_{m Cu} is the most efficient acceptor in CuCrO₂. It finds that all the donor-type extrinsic defects are difficult to induce n-conductivity in CuCrO₂ because of their deep transition energy level. For all the acceptor-type extrinsic defects, substituting Mg for Cr is the most prominent doping acceptor with relative shallow transition energy levels in CuCrO₂. Our calculation results are expected to be a guide for preparing promising n-type and p-type materials in CuCrO₂.

Key words: first-principle, defects, formation energy

中图分类号: (Impurity and defect levels)

71.55.-i

61.72.J- (Point defects and defect clusters) 64.70.kg (Semiconductors)

方志杰, 朱基珍, 周江, 莫曼. Defect properties of CuCrO₂: A density functional theory calculation[J]. 中国物理B, 2012, 21(8): 87105-087105.

Fang Zhi-Jie (方志杰), Zhu Ji-Zhen (朱基珍), Zhou Jiang (周江), Mo Man (莫曼). Defect properties of CuCrO₂: A density functional theory calculation[J]. Chin. Phys. B, 2012, 21(8): 87105-087105.

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Defect properties of CuCrO₂: A density functional theory calculation

Defect properties of CuCrO₂: A density functional theory calculation

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