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

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.