摘要
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。
The band structure, density of states and optical absorption spectra of Fe-doped TiO2 with dif-ferent concentrations were studied by first-principles calculation theory. The results showed that the in-crease of Fe-doped concentration leaded to an increase in impurity level. The peak of density of states ap-peared near fermi level and the peak value increased with increasing concentration of Fe, resulting in in-creasing 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.
出处
《中山大学学报（自然科学版）》
CAS
CSCD
北大核心
2013年第2期74-78,共5页
Acta Scientiarum Naturalium Universitatis Sunyatseni
基金
海南省自然科学基金资助项目(212014
212013)
海南师范大学博士教授科研启动基金(00203020218)
关键词
二氧化钛
电子结构
不同浓度掺杂
第一性原理
杂质能级
titanium dioxide
electronic structure
doped with different concentrations
first-principles
impurity level
