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采用基于密度泛函理论的第一性原理平面波超软赝势方法计算研究了Al掺杂、F掺杂、Al-F共掺杂锐钛矿相TiO2的能带结构、电子态密度和吸收光谱。计算结果表明:掺杂TiO2的禁带宽度均有不同程度的减小,其中Al掺杂TiO2禁带宽度减小幅度最大;掺杂TiO2的吸收边均出现不同程度的蓝移,其中F掺杂TiO2吸收边的蓝移程度最大;在可见光区,F掺杂TiO2的吸收能力明显增强,Al掺杂TiO2居中,而Al-F共掺杂TiO2未增强。
The band structure, electronic density of states and absorption spectra of Al-doped, F-doped and Al-F codoped anatase TiO2 have been studied by first-principles plane wave ultra-soft pseudopotential method based on density functional theory . The calculated results show that the band gap of doped TiO2 decreases to some extent, of which the band gap of Al-doped TiO2 decreases most greatly. The absorption edges of doped TiO2 show blue-shift to some extent, of which F- In the visible light region, the absorption capacity of F-doped TiO2 is obviously enhanced, Al-doped TiO2 is centered, and Al-F co-doped TiO2 is not enhanced.