基于第一性原理的锐钛矿相Eu_xTi_(1-x)O_(2-x)N_x电子结构及吸收光谱研究  

First-principles Study on the Electronic Structures and Absorption Spectra of Anatase Eu_xTi_(1-x)O_(2-x)N_x

作　　者：李聪[1] 张冰[1] 黄海亮[1] 孙宵宵[1] 郑友进[1] 

机构地区：[1]牡丹江师范学院物理系新型炭基功能与超硬材料黑龙江省重点实验室,牡丹江157012

出　　处：《硅酸盐通报》2013年第7期1356-1360,共5页Bulletin of the Chinese Ceramic Society

基　　金：黑龙江省自然科学基金(F200928);黑龙江省教育厅科技项目(12521577);牡丹江师范学院科学技术研究项目(QY201213)

摘　　要：基于第一性原理,采用密度泛函理论平面波超软赝势方法,建立了Eu单掺杂及Eu-N共掺杂的锐钛矿TiO2模型,对各模型的能带分布,态密度及吸收光谱进行计算。结果表明Eu-N共掺杂的锐钛矿TiO2在稳定性、光催化性能、吸收光谱红移等方面均优于Eu单掺杂的锐钛矿TiO2。Based on First-principles within density-functional theory,we establish models of Eu doped anatase TiO2 and Eu-N codoped anatase TiO2 by using the plane-wave ultrasoft pseudopotential method.We calculate the densities of states,band structures and absorption spectra.The results show that Eu-N codoped TiO2 is more stable than Eu doped TiO2.The electron lifespan and absorption spectra redshift of Eu-N codoped TiO2 are better which cause better photocatalysis ability.

关 键 词：Eu-N共掺杂锐钛矿TiO2 第一性原理 电子结构 吸收光谱 

分 类 号：O561.2[理学—原子与分子物理]