Sb掺杂SnO_2材料电子结构与光学性质的第一性原理研究  

First principle investigation of electronic structure and optical properties of Sb doped SnO_2 materials

作　　者：张飞鹏[1] 周传仓[2] 郝五零[3] 吴红玉[2] 王新练[1] 张久兴[4] ZHANG Fei-peng ZHOU Chuan-cang HAO Wu-ling WU Hong-yu WANG Xin-lian ZHANG Jiu-xing(Henan Provincial Engineering Laboratory of Building-Photovoltaics, Institute of Physics, Henan University of Urban Construction, Pingdingshan 467036, China College of Engineering, Lishui University, Lishui 323000, China Department of Mathematics, Yunnan Normal University, Kunming 650500, China Anhui Provincial Key Lab. of Advanced Functional Materials and Devices, College of Materials Science and Engineering, Hefei University of Technology, Hefei 230009, China)

机构地区：[1]河南城建学院数理学院建筑光伏一体化河南省工程实验室,河南平顶山467036 [2]丽水学院工学院,浙江丽水323000 [3]云南师范大学数学学院,云南昆明650500 [4]合肥工业大学材料科学与工程学院新型功能材料与器件安徽省重点实验室,安徽合肥230009

出　　处：《河南城建学院学报》2017年第3期78-84,共7页Journal of Henan University of Urban Construction

基　　金：国家自然科学基金(51572066;11402225);河南省自然科学基金(162300410007);云南省应用基础研究计划项目(2016FB012)

摘　　要：利用密度泛函理论第一性原理的计算方法研究了不同浓度Sb掺杂SnO_2材料的电子结构和光学性质。电子结构表明:Sb掺杂SnO_2能带中引入新的能级,价带整体下移,导电性能增强;随着Sb掺杂量的增加,施主能级深度逐渐增大。光学性质表明:随着Sb掺杂量的增加,SnO_2反射光谱与吸收谱波峰位逐渐红移,而且吸收率逐渐变大。Sb掺杂使SnO_2可见光透过率逐渐下降,Sb掺杂量大于12.5%时,可见光透过率急剧下降。The electronic structure and optical properties of the Sb doped SnO2 materials have been investigated by the density functional theory first principle calculation method. The results of the electronic structure show that new energy bands have been created and the valance bands are decreased by Sb doping,the conductivity is enhanced. The energy bands created by Sb doping are decreased by increasing the Sb doping content. The optical properties results show that the absorption spectrum and the reflective spectrum change to low energyregion,the absorption rate is enhanced. The transmittance rate is decreased by Sb doping and the transmittance rate can be roughly decreased for the SnO2 materials with Sb doping content higher than 12. 5%.

关 键 词：SNO2 密度泛函理论 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]