原子与分子物理学报2020，Vol.37Issue(2)：302-310,9.DOI:10.3969/j.issn.1000-0364.2020.02.023
替位和间隙原子N对ZnO电子结构和光学性质的影响
Electronic structures and optical properties of substitutional and interstitial N-doped ZnO
摘要
Abstract
In this paper, the formation energies, electronic structures 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.关键词
光学性质/电子结构/ZnO/第一性原理Key words
Optical properties/Electronic structure/ZnO/First-principles分类
数理科学引用本文复制引用
董明慧,李晓杰,唐顺磊..替位和间隙原子N对ZnO电子结构和光学性质的影响[J].原子与分子物理学报,2020,37(2):302-310,9.基金项目
齐鲁理工学院2018年教学改革研究项目(JG201859) （JG201859）
