N、Hf单掺和共掺ZnO电子结构的第一性原理计算

First-principle Calculation of Electronic Structure of N, Hf Sigle-doped and Co-doped ZnO

基于第一性原理密度泛函理论,计算分析了纯ZnO,N、Hf单掺和共掺后ZnO体系的晶格常数、能带结构和态密度.计算结果表明:单掺时较纯ZnO体系的体积呈增大趋势,共掺时比N单掺略大;带隙宽度也呈现类似变化.此4种体系相比,N、Hf共掺的ZnO具有相对稳定的结构,相对较窄的带隙,与Hf单掺相比较弱的n型体系.

In this paper, we calculated and analyzed the lattice constant, electronic band structure and density of state of pure ZnO, N-doped, Hf-doped and N-Hf co-doped ZnO by first-principles based upon the density func- tion theory （DFT）. The calculation results show that, compared with pure ZnO, the volume of single doped showed a trend of increase, while in co-doped only slightly larger than N, and so did the Band gap width. Compared with the four types of system, the phase of N-Hf co-doped ZnO has a relatively stable structure, relatively narrow band gap, and present a weak n type system when Compared with Hf-doped.