替位和间隙原子N对ZnO电子结构和光学性质的影响

本文采用密度泛函理论，深入研究了N作为替位和间隙原子对ZnO电子结构和光学性质的影响，结果表明：由于N在八面体间隙位置的形成能小所以更倾向于占据八面体间隙位置；N掺杂ZnO会形成p型半导体；N在间隙位置能够明显的缩小带隙宽度，可以有效的促进ZnO对光的吸收；在可见光区，处于间隙位置的N具有良好的光学吸收谱并且产生明显的红移，这与带隙的变化规律一致。

Electronic structure and optical properties of substitutional and interstitial N-doped ZnO

In this paper, the formation energy, electronic structure and optical properties of substitutional and interstitial N-doped ZnO were calculated by density functional theory (DFT). The results show that the N atom prefers to octahedral interstitial site because of low formation energy. The p-type ZnO is obtained by N doping, and N atom at interstitial site can narrow band gap width obviously, which will improve the solar light absorption and utilization. In the energy region of visible light, the N atom at interstitial site has a good absorption spectrum of visible light and results in redshift significantly, which is consistent with the band gap width change regulation.