双空穴调制MgF_2电子结构和光学性质的第一性原理研究

First-principles study on electronic structures and optical properties of MgF_2 with double-hole-mediated coupling

基于密度泛函理论(DFT)平面波超软赝势方法,对MgF2晶体近邻F位进行双空穴调制掺杂,选择PBE泛函进行计算,对比N单掺杂MgF2晶体和N近邻双掺杂MgF2晶体的晶体结构、电子结构以及吸收光谱.通过对电子结构的比较,研究了N近邻双掺杂对MgF2光催化活性的影响,给出了离子之间的协同作用机理.通过对比可以看出,N近邻双掺杂对MgF2晶体光学性能具有较佳的调制效果,其效果优于(N,Fe)双掺杂调制.

Based on the first-principles ultrasoft pseudopotential method of density functional theory, the crystal structure, the electronic structure and optical absorption of pure, N-doped and （N, N）-co- doped MgF2 have been calculated for the double-hole-mediated coupling. The mechanism of the activi- ty of optical absorption and the interactions of ions for all the doped MgF2 have been investigated. The calculated results show the （N, N）-codoped is the first-rank of co-doped way for MgF2 for the better optical absorption efficiency in the visible-light compare with （N, Fe）-codoped ones.