Ce掺杂SnO_2材料结构和光学性质的研究  

Structure and optical properties of Ce doped SnO_2

作　　者：单麟婷[1] 巴德纯[1] 林义涵 李建昌[1] 

机构地区：[1]东北大学机械工程与自动化学院真空与流体工程研究中心,辽宁沈阳110819

出　　处：《真空》2014年第1期25-28,共4页Vacuum

摘　　要：基于密度泛函理论的第一性原理平面波超软赝势方法,用广义梯度近似(GGA)PBE交换相关泛函,研究稀土Ce掺杂的SnO2材料能带结构和光学性质,对纯SnO2和掺杂后的能带结构、态密度以及光学性质进行了分析对比。结果表明,掺杂后材料均属直接跃迁半导体,Ce的4f轨道进入导带使导带底向低能端移动,禁带宽度变小,吸收光谱与介电函数虚部谱线相对应,吸收谱发生红移,峰强减弱,各峰值与电子跃迁吸收有关。因此,本文可对接下来的实验研究有一定借鉴作用。In this paper we used the first-principles full potential linearized augmented plane wave method to investigate the band structure, density of states as well as the optical properties of Sn02, intrinsic and doped with Ce separately. For the exchange-correction energy we employed the generalized gradient approximation（GGA） in the PBE（Perdew, Burke and Ernzerhof） form. We find that the 4f orbit of Ce inserts into the conduction band, which leads to the shift of the conduction band bottom to lower energy zone and narrowing of band gap. Meanwhile, Sn02 and doped structures are obviously different. For the optical properties, the absorption coefficient of Ce doped Sn02 are higher than those of intrinsic Sn02 in visible region and the structure present red-shift. Finally, it is expected that our results may inspire the future experimental research.

关 键 词：SNO2 Ce 第一性原理 光学性质 

分 类 号：TN304[电子电信—物理电子学]