First-principles study of electronic and optical properties in wurtzite Zn_(1-x)Cu_xO  

作　　者：赵龙 芦鹏飞 俞重远 刘玉敏 王东林 叶寒 

机构地区：[1]Key Laboratory of Information Photonics and Optical Communications(Beijing University of Posts and Telecommunications),Ministry of Education

出　　处：《Chinese Physics B》2010年第5期427-433,共7页中国物理B（英文版）

基　　金：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);the Chinese Universities Scientific Fund (Grant No. BUPT2009RC0412)

摘　　要：We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1-xCuxO. 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 Znl-xCuxO decreases due to the shift of valence band. The imaginary part of the dielectric function indicates that the optical transition between O2p 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 Zn0.75Cu0.250, such as loss function, refractive index and reflectivity, are discussed.We perform a first-principles simulation to study the electronic and optical properties of wurtzite Zn1-xCuxO. 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 Znl-xCuxO decreases due to the shift of valence band. The imaginary part of the dielectric function indicates that the optical transition between O2p 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 Zn0.75Cu0.250, such as loss function, refractive index and reflectivity, are discussed.

关 键 词：density functional theory Cu-doped ZnO electronic structure optical properties 

分 类 号：O472.3[理学—半导体物理]