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

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

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.

Keywords: oxygen vacancy nitrogen Cu₂O first-principles

Received: 03 December 2011
Revised: 11 January 2012
Accepted manuscript online:

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	73.20.-r	(Electron states at surfaces and interfaces)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: 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).

Corresponding Authors: Zhang Jun-Ying
E-mail: zjy@buaa.edu.cn

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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 2012 Chin. Phys. B 21 087301

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

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