中国物理B ›› 2010, Vol. 19 ›› Issue (5): 56104-056104.doi: 10.1088/1674-1056/19/5/056104

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First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

赵龙, 芦鹏飞, 俞重远, 刘玉敏, 王东林, 叶寒   

  1. Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876, China
  • 收稿日期:2009-07-19 修回日期:2009-10-23 出版日期:2010-05-15 发布日期:2010-05-15
  • 基金资助:
    Project supported by the National High Technology Research and Development Program of China (Grant No.~2009AA03Z405), the National Natural Science Foundation of China (Grant Nos.~60908028 and 60971068) and the Chinese Universities Scientific Fund (Grant No.~BUPT2009RC0412).

First-principles study of electronic and optical properties in wurtzite Zn1-xCuxO

Zhao Long(赵龙), Lu Peng-Fei(芦鹏飞), Yu Zhong-Yuan(俞重远)†, Liu Yu-Min(刘玉敏), Wang Dong-Lin(王东林), and Ye Han(叶寒)   

  1. Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications), Ministry of Education, Beijing 100876, China
  • Received:2009-07-19 Revised:2009-10-23 Online:2010-05-15 Published:2010-05-15
  • Supported by:
    Project supported by the National High Technology Research and Development Program of China (Grant No.~2009AA03Z405), the National Natural Science Foundation of China (Grant Nos.~60908028 and 60971068) and the Chinese Universities Scientific Fund (Grant No.~BUPT2009RC0412).

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摘要： We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn$_{1 - x}$Cu$_{x}$O. The simulations are based upon the Perdew--Burke--Ernzerhof form of generalised gradient approximation within the density functional theory. Calculations are carried out in different concentrations. With increasing Cu concentration, the band gap of Zn$_{1 - x}$Cu$_{x}$O decreases due to the shift of valence band. The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases. Besides, it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge. Meanwhile, the optical constants of pure ZnO and Zn$_{0.75}$Cu$_{0.25}$O, such as loss function, refractive index and reflectivity, are discussed.

Abstract: We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn$_{1 - x}$Cu$_{x}$O. The simulations are based upon the Perdew--Burke--Ernzerhof form of generalised gradient approximation within the density functional theory. Calculations are carried out in different concentrations. With increasing Cu concentration, the band gap of Zn$_{1 - x}$Cu$_{x}$O decreases due to the shift of valence band. The imaginary part of the dielectric function indicates that the optical transition between O 2p states in the highest valence band and Zn 4s states in the lowest conduction band shifts to the low energy range as the Cu concentration increases. Besides, it is shown that the insertion of Cu atom leads to redshift of the optical absorption edge. Meanwhile, the optical constants of pure ZnO and Zn$_{0.75}$Cu$_{0.25}$O, such as loss function, refractive index and reflectivity, are discussed.

Key words: density functional theory, Cu-doped ZnO, electronic structure, optical properties

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 61.66.Fn (Inorganic compounds) 78.40.Fy (Semiconductors)