C掺杂锐钛矿TiO_2电子结构和光学性质的第一性原理计算  

First-principles calculation of the electronic and optical properties of carbon doped anatase titanium dioxide

作　　者：朱博[1,2] 栾翠星[1] 朱俊[1] 郝彦军[1] 雷爱兵[1] 

机构地区：[1]四川大学物理科学与技术学院,成都610064 [2]中国人民解放军昆明陆军学院,昆明650207

出　　处：《四川大学学报（自然科学版）》2011年第2期389-394,共6页Journal of Sichuan University(Natural Science Edition)

基　　金：国家自然科学基金(11074176);国家科技支撑计划重点项目(2007BAE13B00)

摘　　要：基于第一性原理,计算了碳掺杂锐钛矿相TiO_2的电子结构和光学性质.计算结果表明,纯TiO_2的晶格参数与实验值以及其它的理论结果符合的很好;碳掺杂TiO_2的带隙间出现了三个孤立的非纯态;掺杂TiO_2的带隙和结构参数随着掺杂碳的含量和分布方式变化;碳掺杂TiO_2可以吸收波长更长的太阳光,有助于提高TiO_2的可见光催化活性.Based on first principle calculation, the electronic and optical properties of anatase TiO2 with carbon dopant have been calculated. The calculated results show that the lattice parameters for the pure TiO2 are in good agreement with the experimental date and other calculated results, three isolated impurity states for the C-doped TiO2 appear in the bandgap. Moreover, it has been found that the lattice parameters and the band-gaps changed with the carbon concentration and distribution. Furthermore, for the C-doped TiO2, it can absorb longer wavelengths of sunlight, thereby enhancing the photocatalytic activity of TiO2 under the visible light.

关 键 词：光催化活性 掺杂 带隙 第一性原理 

分 类 号：O643[理学—物理化学]