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

作者：Zhang, Wei; Yin, Jiu-Ren^*; Tang, Xian-Qiong; Zhang, Ping; Ding, Yan-Huai^*

来源：Physica E: Low-Dimensional Systems and Nanostructures , 2017, 85: 259-263.

DOI：10.1016/j.physe.2016.09.008

• Anatase TiO2
• Density functional theory
• Surface energy
• Optical properties

Structure and physical properties of anatase TiO2 (101) surface doped with copper have been studied by using density functional theory. Results show that Cu@Ti and Cu@O systems behave as p and n type semiconductors, respectively. Anatase TiO2 (101) surface exhibits a blue shift in optical absorption spectra compared with pure TiO2 bulk materials. Enhanced photocatalytic activity at wavelength around 400 nm could be contributed by the change in electronic structure.

• 出版日期2017-1
• 单位湘潭大学