利用基于密度泛函理论的第一性原理赝势法, 研究了铁(Fe)、硫(S)单掺杂及Fe-S共掺杂氧化锌(ZnO)体系的能带结构, 并对态密度和光学性质进行了对比分析。结果表明: 掺杂后晶格发生畸变; S原子掺杂减小了ZnO的能带间隙, Fe掺杂和Fe-S共掺杂后的ZnO引入了杂质能级, 使得ZnO体系对可见光和紫外光区域的光子能量吸收大幅增加, 扩展了光谱响应范围, 提高了ZnO的光催化性能。而在Fe-S共掺杂ZnO体系中发现, Fe、S原子相互影响较大, 致使禁带中的杂质能级有所减少, 吸收系数介于Fe、S单掺杂ZnO体系之间。

The energy band structures of Fe-doped, S-doped and Fe-S co-doped ZnO are investigated using first-principles pseudo-potential method based on density functional theory. The density of states and optical properties are compared and analyzed as well. The results indicate that the lattices of ZnO distort after doping. The energy gap of ZnO decreases because of S doping. The several impurity energy levels are introduced after Fe doping and Fe-S co-doping, which lead to the significant increase of photon energy absorption in visible and ultraviolet regions, the expansion of spectral response range and the improvement of ZnO photocatalytic performance. In the Fe-S co-doped ZnO system, the interaction between Fe ions and S ions leads to the decrease of impurity energy levels in the band gap, and the absorption coefficient is between Fe doped and S doped ZnO.