浓度对Fe掺杂TiO2的影响的第一性原理研究

该文运用第一性原理研究了不同浓度Fe原子掺杂TiO2的能带结构、态密度和光学吸收谱。结果表明,Fe原子掺杂浓度的增加导致杂质能级增多,费米能级附近出现态密度峰且峰值随着Fe浓度的增大而增大,从而提高电子从杂质能级跃迁到导带的概率,提高了对可见光的吸收率。进一步分析光谱图发现存在一个最佳浓度对应着较高的可见光响应值。

Study of the Iron Concentration Influence on Fe-Doped TiO2 by First-Principles Calculation Theory

The band structure, density of states and optical absorption spectra of Fe-Doped TiO₂  with different concentrations were studied by first-principles calculation theory. The results showed that the increase of Fe-doped concentration leaded to an increase in impurity level. The peak of density of states appeared near fermi level and the peak value increased with increasing concentration of Fe, resulting in increasing the probability of electronic transition from impurity level to conduction band, and improving the rate of absorption of visible light. Furthermore, there was an optimal concentration corresponding to the high value of response of visible light in their absorption spectra.