Density functional theory studies on the structural and physical properties of Cu-doped anatase TiO₂(101) surface

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• 作者：Wei Zhang ; Jiu-Ren Yin ; ^{yinjr@xtu.edu.cn} ; Xian-Qiong Tang ; Ping Zhang ; Yan-Huai Ding ; ^{yhding@xtu.edu.cn}
• 关键词：Anatase TiO2 ; Density functional theory ; Surface energy ; Optical properties
• 刊名：Physica E: Low-dimensional Systems and Nanostructures
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：85
• 期：Complete
• 页码：259-263
• 全文大小：804 K
• 卷排序：85

文摘

Electronic structure of Cu-doped anatase TiO2 (101) surface has been studied by DFT. Cu-doped (101) surface exhibits a blue shift in optical absorption spectra. Cu-doped (101) surface forms a wide absorption band at wavelength around 400 nm.