基于Fe/Ni共掺杂CdS的电子结构和光学性质

Electronic Structures and Optical Properties Based on Fe/Ni Co-doped CdS

利用第一性原理计算方法,研究Fe/Ni单(共)掺杂对CdS几何结构、电子结构和光学性质的影响.结果表明,Fe/Ni单(共)掺杂使带隙发生窄化,(Fe,Ni)共掺杂使带隙中出现更多的杂质能级,这些杂质能级主要来自Fe 3d态、Ni 3d态和S 3p态电子相互间的杂化作用;(Fe,Ni)共掺杂远大于单掺杂CdS的光吸收强度,(Fe,Ni)共掺杂的协同作用可大幅度提高CdS对可见光的响应能力和光催化活性.

The geometric structure,electronic structure and optical properties of Fe/Ni mono-doped(co-doped)sphalerite CdS were studied based on the first-principles calculation method.The results show that the band gap is narrowed by Fe/Ni mono-doped(co-doped),more impurty leves appear in the band gap due to(Fe,Ni)co-doped,these impurities are mainly provided by the Fe 3 d,Ni 3 d and S 3 p state electronic mutual hybridization effect.The light absorption intensity of(Fe,Ni)co-doped CdS is much higher than that of mono-doped CdS.The synergistic effect of(Fe,Ni)co-doped can greatly improve the ability of the CdS to visible light and light catalytic activity.