稀土元素(Nd/Sm/Gd/Dy)掺杂SnO2的第一性原理计算  

First-principles Study on SnO_2 Doped Rare Earth Elements(Nd/Sm/Gd/Dy)

作　　者：雷博程[1] 夏桐[1] 彭彩云[1] 刘桂安 张丽丽[1,2] 黄以能[1,2] 赵静 LEI Bo-cheng;XIA Tong;PENG Cai-yun;LIU Gui-an;ZHANG Li-li;HUANG Yi-neng;ZHAO Jing(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 Physical,Nanjing University,Nanjing 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：《人工晶体学报》2018年第8期1625-1631,共7页Journal of Synthetic Crystals

基　　金：新疆维吾尔自治区高校科研计划项目(XJEDU2016S081)。

摘　　要：基于密度泛函理论的第一性原理,计算分析了Nd、Sm、Gd和Dy四种稀土元素掺杂SnO_2的电子结构和光学性质。计算结果表明:掺杂稀土元素Nd、Sm、Gd、Dy后,Sn_7XO_(16)体系的晶胞体积及晶格常数都有不同程度的增大,禁带宽度减小,在费米能级附近出现了杂质能级。光学性质方面,掺杂稀土元素Nd、Sm、Gd、Dy后,体系的吸收边都向低能方向移动,发生了红移,拓宽了光谱响应范围,与未掺杂之前相比,掺杂稀土元素Nd后的静态介电常数减小,其余三种体系增大。The electronic structures and optical properties of SnO 2 doped Nd/Sm/Gd/Dy are investigated by the first-principles calculation method based on density functional theory.The calculated results show that the unit cell volume and lattice constant of Sn 7 XO 16 systems increase with the addition of rare earth elements Nd,Sm,Gd and Dy.The value of forbidden band gap is reduced.Near the Fermi level,Sn 7 XO 16 system appeared impurity level.In the aspect of optical properties,when SnO 2 is doped with rare earth elements Nd,Sm,Gd and Dy,the absorption edge of the systems moves towards low energy,and red shift appears in the systems,which indicates it effectively expands the spectral response range.Comparing with the static dielectric constant of pure SnO 2,the static dielectric constant of system doped rare earth element Nd decreases,while the other three systems increase.

关 键 词：第一性原理 SNO 2 稀土元素 电子结构 光学性质 

分 类 号：O47[理学—半导体物理]