Oxygen vacancy in N-doped Cu2O crystals: A density functional theory study

doi:10.1088/1674-1056/21/8/087301

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 87301-087301.doi: 10.1088/1674-1056/21/8/087301

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

Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study

李敏^a, 张俊英^a, 张跃^b, 王天民^a

a Key Laboratory of Micro-Nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China;
b School of Materials Science and Engineering, Beihang University, Beijing 100191, China

收稿日期:2011-12-03 修回日期:2012-01-11 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428), the National Natural Science Foundation of China (Grant No. 50872005), and the Innovation Foundation of BUAA for Ph. D. Graduates and the Fundamental Research Funds for the Central Universities (Grant No. YWF-12-LKGY-005).

Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study

Li Min (李敏)^a, Zhang Jun-Ying (张俊英)^a, Zhang Yue (张跃)^b, Wang Tian-min (王天民)^a

a Key Laboratory of Micro-Nano Measurement, Manipulation and Physics (Ministry of Education), Department of Physics, Beihang University, Beijing 100191, China;
b School of Materials Science and Engineering, Beihang University, Beijing 100191, China

Received:2011-12-03 Revised:2012-01-11 Online:2012-07-01 Published:2012-07-01
Contact: Zhang Jun-Ying E-mail:zjy@buaa.edu.cn
Supported by:
Project supported by the National High Technology Research and Development Program of China (Grant No. 2009AA03 Z428), the National Natural Science Foundation of China (Grant No. 50872005), and the Innovation Foundation of BUAA for Ph. D. Graduates and the Fundamental Research Funds for the Central Universities (Grant No. YWF-12-LKGY-005).

摘要/Abstract

摘要： The N-doping effects on the electronic properties of Cu₂O crystals are investigated using density functional theory. The calculated results show that N-doped Cu₂O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu₂O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu₂O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.

关键词: oxygen vacancy, nitrogen, Cu₂O, first-principles

Abstract: The N-doping effects on the electronic properties of Cu₂O crystals are investigated using density functional theory. The calculated results show that N-doped Cu₂O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu₂O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu₂O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping.

Key words: oxygen vacancy, nitrogen, Cu₂O, first-principles

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

73.20.-r (Electron states at surfaces and interfaces) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

李敏, 张俊英, 张跃, 王天民. Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study[J]. 中国物理B, 2012, 21(8): 87301-087301.

Li Min (李敏), Zhang Jun-Ying (张俊英), Zhang Yue (张跃), Wang Tian-min (王天民). Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study[J]. Chin. Phys. B, 2012, 21(8): 87301-087301.

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Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study

Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study

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