Cu掺杂TiO_2(101)和(001)面调制效应的第一性原理研究

文章采用周期性密度泛函理论,研究了Cu掺杂于锐钛矿TiO_2晶体、吸附和掺杂于TiO_2(001)和(101)表面及次表面后晶体结构的变化及形成能,并讨论了能带结构及态密度的变化.通过形成能的比较发现,Cu最佳掺杂位为TiO_2(001)表面空穴位,且掺杂后TiO_2禁带宽度明显减小并出现半金属性.通过态密度分析可以看出最佳掺杂位Cu-O之间发生较强p-d杂化,证明CuO相的出现.上述结果与实验吻合较好,有效揭示Cu掺杂TiO_2的微观机理

Modulation Effect of Cu Doped in Te Surfaces of TiO2(101) and (101): A DFT Calculation

Using the periodic density functional theory, the structures, formation energies, band structures and density of states were investigated with copper doped in TiO₂, adsorbed on the surface of (001) and (101), substituted Ti sites of surface and subsurface, and in the vacancy of horizontal and longitudinal. The formation energy calculations suggested that Cu atom preferred to dope in the vacancy of the (001) surface, and the band-gap reduced obviously while the property of half-metal appeared. Analysis of the densities of states showed that the hybridization of Cu-3d and O-2p induced the appearing of CuO state, which was in good agreement with experimental result.