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

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...

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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
LanguageEnglish
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
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ISSN1674-1056
2058-3834
DOI10.1088/1674-1056/23/5/057104

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Summary: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.
Bibliography:Jiang Zhong-Qian, Yao Gang, An Xin-You, Fu Ya-Jun, Cao Lin-Hong, Wu Wei-Dong, Wang Xue-Min（ 1.College of Science, Southwest University of Science and Technology, Mianyang 621010, China ;2. Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics （CAEP）, Mianyang 621900, China ;3.Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology and Research Center of Laser Fusion China Academy of Engineering Physics （CAEP）, Mianyang 621010, China）
Cu2O, electronic structure, optical properties, first-principles
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.
11-5639/O4
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/23/5/057104