原子与分子物理学报2018，Vol.35Issue(3)：401-406,6.DOI:10.3969/j.issn.1000-0364.2018.03.007
不同浓度C掺杂SnO2的第一性原理计算
First－principle study of C－doped SnO2 at different concentrations
摘要
Abstract
The crystal structures,band structures,densities of states and optical properties of different concentra-tions C－doped SnO2 are investigated by the first－principles calculation method based on density functional the-ory.The results show that the unit cell volume and lattice constants of the doping systems are slightly increased with the increasing doping concentration.The band gap of the band decreases as the concentration increases.From the calculation of the optical properties,the absorption edge of the system after doping C moves towards the low energy direction.With the increase of doping concentration,the redshift of the system is more obvious.关键词
第一性原理/SnO2/电子结构/吸收光谱Key words
First－principles/SnO2/Electronic structure/Absorption分类
化学化工引用本文复制引用
彭彩云,雷博程,夏桐,徐明杰,王艳辉,张丽丽,黄以能..不同浓度C掺杂SnO2的第一性原理计算[J].原子与分子物理学报,2018,35(3):401-406,6.基金项目
新疆维吾尔自治区科技创新团队培养建设项目(2014751001) （2014751001）
