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。 Based on the first principle based on periodic density functional theory, the crystal structure changes and formation energies of N adsorbed on the surface of anatase 2TiO and doped on the surface and subsurface of 2TiO (001) have been calculated and discussed The band structure and density of state changes. Through the comparison of the formation energies, it is found that the N best doping sites are hole sites on the 2TiO (001) surface and new bonding structures are formed on the 2TiO surface after doping. By observing the energy band, it is found that 2TiO exhibits obvious semimetallic properties due to the doping of N.