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 SnO_2

作　　者：彭彩云[1] 雷博程[1] 夏桐[1] 张丽丽[1,2] 黄以能[1,2] 

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：《人工晶体学报》2017年第12期2362-2368,共7页Journal of Synthetic Crystals

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：利用第一性原理密度泛函理论,计算了Sm-C共掺SnO_2体系的能带结构、能态密度、光学性质。计算结果表明:Sm-C近邻共掺体系的晶胞的结构比较稳定。在电子结构方面,共掺体系的禁带宽度值最小,表明电子从价带激发到导带所需的能量最小。在光学性质方面,掺杂体系都发生了红移,其中Sm-C共掺体系的红移程度最大,增强了对可见光的响应范围;在可见光区,掺杂体系的反射系数、静态介电常数、静态折射率的值都大于纯SnO_2,且Sm-C共掺杂体系的值最大。Using the first-principles density functional theory, band structures, electronic density of states and optical properties of Sin-doped, C-doped, and Sm-C co-doped SnO2 systems were calculated. The results show that the Sm-C co-doped SnO2 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 SnO2, 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 

分 类 号：O47[理学—半导体物理]