人工晶体学报2017，Vol.46Issue(12)：2362-2368,7.
稀土元素Sm与C共掺SnO2的电子结构和光学性质的第一性原理研究
First-Principle Study on Electronic Structure and Optical Properties of Rare Earth Elements Sm and C Co-doped SnO2
摘要
Abstract
Using the first-principles density functional theory , band structures , electronic density of states and optical properties of Sm-doped , C-doped , and Sm-C co-doped SnO 2 systems were calculated .The results show that the Sm-C co-doped SnO 2 structure in which Sm and C are the nearest neighbors is more stable than that of the next-nearest.The energy gap of the co-doped system is minimum , as demonstrates that the energy which made the electrons excite from valence band into the conduction band is the least . the optical absorption edge of the doped systems appeared shifted towards the longer wavelength side , and the degree of the shifting of Sm-C co-doped system is very big , which states that the doping led to expand the range of responding to visible light .The reflection coefficient , static dielectric constant , and static refractive index of doped systems are all bigger than those of pure SnO 2 , especially the optical values of Sm-C co-doped system is the greatest .关键词
SnO2/稀土元素/第一性原理/电子结构/光学性质Key words
SnO2/rare earth element/first-principle/electronic structure/optical property分类
数理科学引用本文复制引用
彭彩云,雷博程,夏桐,张丽丽,黄以能..稀土元素Sm与C共掺SnO2的电子结构和光学性质的第一性原理研究[J].人工晶体学报,2017,46(12):2362-2368,7.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）
