Study of the Iron Concentration Influence on Fe-Doped TiO<sub>2</sub> by First-Principles Calculation Theory

FENG Huajie; SUN Zhenfan; CHEN Liuping; YANG Limei; LEI Bingxin; LI Gaonan

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

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- Study of the Iron Concentration Influence on Fe-Doped TiO₂ by First-Principles Calculation Theory
- Acta Scientiarum Naturalium Universitatis SunYatseni Vol. 52, Issue 2, Pages: 74-78(2013)
- 作者机构：
  
  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
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Published：2013，
  
  Published Online：25 March 2013，
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FENG Huajie, SUN Zhenfan, CHEN Liuping, et al. Study of the Iron Concentration Influence on Fe-Doped TiO₂ by First-Principles Calculation Theory. [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 52(2):74-78(2013)
DOI：

FENG Huajie, SUN Zhenfan, CHEN Liuping, et al. Study of the Iron Concentration Influence on Fe-Doped TiO₂ by First-Principles Calculation Theory. [J]. Acta Scientiarum Naturalium Universitatis SunYatseni 52(2):74-78(2013) DOI：

摘要

该文运用第一性原理研究了不同浓度Fe原子掺杂TiO2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。

Abstract

The band structure

density of states and optical absorption spectra of Fe-Doped TiO

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.

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

Keywords

titanium dioxideelectronic structuredoped with different concentrationsfirst-principlesimpurity level

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

DOI：

摘要

Abstract

关键词

Keywords

references

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