Electronic and optical properties of Au-doped Cu2O： A first principles investigation

• Published in: 中国物理B：英文版 no. 5; pp. 470 - 477
• Main Author: 姜中钱 姚钢 安辛友 符亚军 曹林洪 吴卫东 王雪敏
• Format: Journal Article
• Language: English
• Published: 01.05.2014
• Subjects: MgO（001）; X射线光电子能谱; 光学性质; 氧化亚铜薄膜; 直接带隙; 第一性原理; 脉冲激光沉积; 金掺杂
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/23/5/057104

The Cu2O and Au-doped Cu2O films are prepared on MgO （001） substrates by pulsed laser deposition. The X-ray photoelectron spectroscopy proves that the films are of Au-doped Cu2O. The optical absorption edge decreases by 1.6% after Au doping. The electronic and optical properties of pure and Au-doped cuprite Cu2O films are investigated by the first principles. The calculated results indicate that Cu2O is a direct band-gap semiconductor. The scissors operation of 1.64 eV has been carried out. After correcting, the band gaps for pure and Au doped Cu2O are about 2.17 eV and 2.02 eV, respectively, decreasing by 6.9%. All of the optical spectra are closely related to the dielectric function. The optical spectrum red shift corresponding to the decreasing of the band gap, and the additional absorption, are observed in the visible region for Au doped Cu2O film. The experimental results are generally in agreement with the calculated results. These results indicate that Au doping could become one of the more important factors influencing the photovoltaic activity of Cu2O film.