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,井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.
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