P型掺杂BaSnO_3的电子结构和光学性能的第一性原理研究  

First-principle Study on Electronic Structure and Optical Properties of P-type Doped BaSnO_3

作　　者：胡诚[1] 谭兴毅[1,2] Hu, Cheng[1]; Tan, Xing-Yi[1,2]

机构地区：[1]湖北民族学院理学院,恩施445000 [2]西北工业大学理学院、凝聚态结构与性质陕西省重点实验室,西安710129

出　　处：《人工晶体学报》2013年第2期355-359,共5页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61078057,51172183,51202195);湖北民族学院博士人才基金;湖北民族学院博士科研启动基金

摘　　要：基于密度泛函理论,计算了Y以及In掺杂BaSnO3的稳定性、电子结构和光学性质。结果表明Y以及In掺杂BaSnO3体系结构稳定,且均为p型透明导电材料,在可见光区透过率大于85%,且Y以及In掺杂BaSnO3体系的导电性明显得到了改善。Based on density functional theory calculations, the electronic properties and optical properties of Y and In doped BaSnO3 were investigated. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands and the system shows p-type degenerate semiconductor features. At the same time, the density of states （DOS） of the two systems shift towards high energies and the optical band gaps are broadened. The optical transmittance was higher than 85% in the visible range for Y and In doped BaSnO3 systems.

关 键 词：透明导电材料 电子结构 光学性质 

分 类 号：O469[理学—凝聚态物理]