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采用基于密度泛函理论的第一性原理,计算了Zn掺杂及O空位存在时锐钛矿相TiO2的能带结构、电子态密度、电荷布居和吸收光谱。结果表明:Zn掺杂锐钛矿相TiO2为间接带隙半导体,O空位的存在会引起导带和价带底下移;Zn原子的3d轨道主要对TiO2的价带底有贡献;Zn掺杂使锐钛矿相TiO2在大部分可见光区的光吸收能力增强,并使其在紫外光区发生蓝移;而O空位的存在削弱了其在可见光区的光吸收能力,并增大了其在紫外光区的蓝移程度。
Based on the first principle of density functional theory (DFT), the band structure, electronic density of states, charge population and absorption spectra of anatase TiO2 are calculated in the presence of Zn doping and O vacancy. The results show that the Zn doped anatase phase TiO2 is an indirect bandgap semiconductor. The existence of O vacancies leads to the conduction band and the valence band moving downwards. The 3d orbital of Zn atoms mainly contributes to the bottom of the valence band of TiO2. The anatase phase TiO2 enhances the light absorption capacity in most of the visible light region and causes blue shift in the ultraviolet region. The presence of O vacancy weakens its light absorption in the visible region and increases its ultraviolet Light blue-shift degree.