不同浓度C掺杂SnO_2的第一性原理计算  

First-principle study of C-doped SnO_2 at different concentrations

作　　者：彭彩云[1] 雷博程[1] 夏桐[1] 徐明杰[1] 王艳辉[1] 张丽丽[1,2] 黄以能[1,2] PENG Cai-Yun;LEI Bo-Cheng;XIA Tong;XU Ming-Jie;WANG Yan-Hui;ZHANG Li-Li;HUANG Yi-Neng(Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics,College of Physical Science and Technology,Yili Normal University,Yining 835000,China;State key Laboratory of Solid Microstructure,College of Physics,Nanjing University,Jiangsu 210093,China)

机构地区：[1]伊犁师范学院物理科学与技术学院新疆凝聚态相变与微结构实验室,伊宁835000 [2]南京大学物理学院国家固体微结构重点实验室,南京210093

出　　处：《原子与分子物理学报》2018年第3期401-406,共6页Journal of Atomic and Molecular Physics

基　　金：新疆维吾尔自治区科技创新团队培养建设项目(2014751001)

摘　　要：采用基于密度泛函理论的第一性原理对不同浓度C掺杂SnO_2体系的晶体结构、能带结构、态密度以及光学性质进行了计算.结果表明:掺杂C原子后,晶胞体积和晶格常数都略微增大,且随着掺杂浓度的增大而增大,能带的禁带宽度则随着浓度的增大而减小.在光学性质中,掺杂C原子后体系的光吸收边都向低能方向移动,随着掺杂浓度的增大,体系红移的幅度也增大.The crystal structures,band structures,densities of states and optical properties of different concentrations C-doped SnO2 are investigated by the first-principles calculation method based on density functional theory. 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 

分 类 号：O641[理学—物理化学]