摘要
采用基于密度泛函理论(DFT)框架下的平面波超软赝势(PWPP)方法,模拟计算了Al掺杂前后锐钛矿相二氧化钛的几何结构、能带结构、态密度分布、光吸收系数等,并与实验结果进行比较。结果表明:高浓度的Al原子掺杂使其禁带宽度变小,光吸收强度显著增强,其电子迁移率、电导率均有所改变。这对半导体内电子和空穴的捕获以及抑制电子/空穴的复合起到了很好的作用。
Using density function theory （DFT）, the geometry, the band structure, the density of state and the photocatalytic activity of both anatase TiO2 and Al-doped anatase TiO2 were calculated at plane wave ultra-soft pseudo-potential level. The exchange-correlation interaction was treated within the generalized gradient approximation （GGA）. The theoretical results are in good agreement with the experimental results. It shows that high concentration of A1 doping makes the band gap shrink, the Light absorption strength enhance and the electron mobility and electronic conductivity change. It positively affects the capture of internal electron and hole and the inhibition of electronic/hole combination of the semiconductor.
出处
《材料科学与工程学报》
CAS
CSCD
北大核心
2013年第2期305-309,共5页
Journal of Materials Science and Engineering
基金
河北省科学技术研究与发展计划资助项目(10213946)
