Pm掺ZnO电子结构的第一原理研究

First-principles research on the electronic structures and absorption spectra of Pm doped Zn O

通过第一性原理,计算了纯Zn O和Pm-Zn O的电子结构及吸收光谱,结果表明:掺杂后,Pm原子4f电子态产生的杂质能级有效降低了Zn O的禁带宽度,使得价带电子可吸收较小能量的光分级跃迁至导带,从而使得Zn O的吸收光谱发生红移,提升了其光催化活性。

By the First-principles calculation of the electronic structure of pure ZnO and Pm-ZnO and absorption spectra, the results show that：After doping, the impurity level Pm atomic 4f electronic states produced by effectively reducing the band gap of ZnO, making the valence band electrons can absorb less light energy rating transitions to the conduction band, so that the absorption spectrum of ZnO red shift, enhance its photocatalytic activity.