物理学报2012，Vol.61Issue(16)：397-403,7.
Sm-N共掺杂对锐钛矿相TiO2的电子结构和吸收光谱影响的第一性原理研究
First-principles study on the electronic structures and absorption spectra of Sm-N codoped anatase TiO2
摘要
Abstract
Based on first principles within density-functional theory, we establish three models of N doped anatase TiO2, Sm doped anatase TiO2 and Sm-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method. We calculate their densities of states, band structures and absorption spectra. Their results show that although the N doped anatase TiO2 takes the best redshift, the Sm-N codoped anatase TiO2 makes better lifespan of electron and the Sm-N codoped anatase TiO2 is more stable.关键词
Sm—N共掺锐钛矿TiO2/电子结构/吸收光谱/第一性原理Key words
Sm-N codoped anatase TiO2/electronic structure/absorption spectrum/first-principles分类
化学化工引用本文复制引用
李聪,侯清玉,张振铎,赵春旺,张冰..Sm-N共掺杂对锐钛矿相TiO2的电子结构和吸收光谱影响的第一性原理研究[J].物理学报,2012,61(16):397-403,7.基金项目
国家自然科学基金（批准号：11062008）、内蒙古自治区自然科学基金（批准号：2010MS0801）和教育部“春晖计划”资助的课题. （）
