Pt掺杂CdS光学性质的第一性原理研究

基于密度泛函理论的第一性原理平面波超软赝势方法，运用Castep计算分析了Pt元素掺杂CdS结构，对本征CdS和掺杂晶体的能带结构、态密度以及光学性质进行了分析对比， 由掺杂前后的结果分析发现：Pt掺杂闪锌矿相CdS产生了新的能带，带隙明显缩小；CdS的吸收边产生红移，禁带宽度变窄，在可见光区具有较大吸收系数，提高了可见光的利用率，表现出较好的可见光光催化活性。

First-principles study of the optical prope of CdS doped with Pt

We use first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of CdS, intrinsic and doped separately with Pt. We find that Pt-doped zinc blende CdS produced a new band. The band gap significantly reduced, The Feimi energy get in valence band. Absorption has a big change ,which become higher in the visible region, which led to the higher utilization of of visible region. It shows a good foreground about the photocatalytic activity.