ZHENG Shukaia， b ， WU Guohaoa， b ， ZHAO Ruia， b ，KANG Jiannana， b ， LIU Supinga， b
（a. College of Electronic and Information Engineering； b. Research Center for Computational Materials， Hebei University， Baoding 071002， China）
Abstract： Theoretical computations for electronic structures and optical properties of different concentrations of Mg doped anatase TiO2 were carried out using first-principle based on the density functional theory. The results indicate that with the increase of Mg doping concentration， the lattice expansion of anatase TiO2 is enlarged， the band gap increases and the absorption edge blue shifts. With different doping concentrations， 3s and 2p orbitals of Mg have little contribution to the composing of valence band and conduction band of anatase TiO2. Comparing with pure anatase
TiO2， the absorption ability of Mg doped anatase TiO2 decrease and increase respectively in the light range of wavelength between about 200 to 595 nm and 595 to 800 nm.
Keywords： density functional theory； first-principle； anatase
文章编号：1008-5548（2013）02-0016-04
DOI：10.3969/j.issn.1008-5548.2013.02.004
收稿日期：2012-05-14，修回日期：2012-06-16。
基金项目：河北省自然科学基金项目，编号：E2012201088；河北省保定市科学技术研究与发展计划项目，编号：11ZG030。
第一作者简介：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。 电话：0312-5079368， E-mail ：zhshk@126.com。
