TIAN Yan a ， b ， ZHENG Shukai a ， b
（a. College of Electronic and Informational Engineering；b. Research Center for Computational Materials and Device Simulation，Hebei University， Baoding 071002， China）
Abstract： The crystal structure, band structure, density of states and optical properties of Fe-N-S co-doped anatase TiO2 were analyzed using the First Principles. The results show that the internal local field resulting from the lattice distortion of doped TiO2 is favor of the separation of photogenerated electron-hole pairs. The impurity energy levels over the valence band maximum act as the shallow capture trap of photogenerated holes, suppressing the recombination of carriers. The impurity energy levels near the Fermi level which act as intermediate levels are favor of the visible light absorption of Fe-N-S co-doped TiO2.
Keywords: anatase；first principle; co-doping
中图分类号：TG146.4 文献标志码：A
文章编号：1008-5548(2014)01-0059-04
DOI:10.3969/j.issn.1008-5548.2014.01.014
收稿日期： 2013-06-12， 修回日期：2013-07-04，在线出版时间：2014-02-24。
基金项目：河北省自然科学基金项目，编号：F2013201196，E2012201088。
第一作者简介：田言（1989—），男，硕士研究生，研究方向为宽禁带半导体物理与器件。 E-mail:961574473@qq.com。
通信作者简介：郑树凯（1974—），男，博士，副教授，研究方向为环境净化材料的制备与表征。 E-mail:zhshk@126.com。
