浓度对Fe掺杂TiO_2的影响的第一性原理研究  

Study of the Iron Concentration Influence on Fe-Doped TiO_2 by First-Principles Calculation Theory

作　　者：冯华杰[1,2] 孙振范[1] 陈六平[2] 杨丽梅[1] 雷炳新[1] 李高楠[1] 

机构地区：[1]海南师范大学化学与化工学院,海南海口571158 [2]中山大学化学与化学工程学院,广东广州510275

出　　处：《中山大学学报（自然科学版）》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)

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.

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 

分 类 号：O641.121[理学—物理化学]