N掺杂TiO_2(001)面调制效应的第一性原理研究

The Modulation Effect of N Doped in TiO2(001) Surfaces: A DFT Calculation

采用基于周期性密度泛函理论的第一性原理,文章计算了N吸附于锐钛矿2TiO晶体表面和掺杂于2TiO(001)的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,N最佳掺杂位为2TiO(001)表面空穴位,且掺杂后在2TiO表面形成新的成键结构。通过对能带的观测可以发现由于N的掺杂使得2TiO出现明显的半金属性。

Using the periodic density functional theory, we investigated the structures, formation energies, band structures and density of states with N adsorbed on the surface of （001）, substituted O sites of surface and subsurface, and in the vacancy of horizontal and longitudinal. The formation energy calculations suggested that N atom preferred to dope in the vacancy of the （001） surface with the new chemical bond appearing. And the band-gap reduced obviously with the property of half-metal.