碱金属掺杂SnO_(2)材料的电子结构和光学性质  

First-principles Study on Electonic Structure of Alkali Metal Doped SnO_(2)

作　　者：于淼[1] 李聪[1] YU Miao;LI Cong(Mudanjiang Normal University,Mudanjiang 157011,CHN)

机构地区：[1]牡丹江师范学院,黑龙江牡丹江157011

出　　处：《半导体光电》2021年第4期542-545,共4页Semiconductor Optoelectronics

基　　金：黑龙江省省属高等学校基本科研业务费重点项目(1355ZD012);牡丹江师范学院国家级课题培育项目(GP2019001)。

摘　　要：文章基于第一性原理研究了碱金属掺杂的SnO_(2)的能带结构以及态密度。研究结果表明:掺杂能够使能级增多,很好地调节带隙值。Li,Na,K,Rb掺杂的SnO_(2)材料,价带顶有能级穿过费米线,材料呈现出半导体特性。其中Rb掺杂使材料在费米面附近产生杂质能级。而Cs,Fr掺杂的SnO_(2)材料,价带顶向低能级方向移动,费米能级不再穿过价带,费米线附近出现轨道杂化,两者相比Fr掺杂使费米面附近能级分布更加离散。掺杂后SnO_(2)的反射率变化主要体现在可见光以及紫外区域,吸收边发生了红移,对实现SnO_(2)光催化起很大作用。The band structures and electronic density of states of alkali metal doped SnO_(2) systems were calculated by using the first-principles theory.The results show that with the increase of the energy levels of the doped SnO_(2) system,the band gap can be adjusted well.The energy levels of the valence band top cross the Fermi line in the Li,Na,K,Rb doped SnO_(2) system,and the system shows the characteristics of semiconductors.More energy levels were introduced to the Fermi line in Rb-doped SnO_(2) system,because the valence band top moves to the low energy region in Cs,Fr doped SnO_(2),the energy levels of the valence band top do not cross the Fermi line.The density of states of the doped system is hybrids near the Fermi line.Compared with the Cs-doped SnO_(2),the energy levels in the Fr-doped SnO_(2) disperse.The change of reflectivity of doped SnO_(2) is mainly reflected in the visible and ultraviolet region,and the absorption edge is red shifted,which plays an important role in the realization of SnO_(2) photocatalysis.

关 键 词：SnO_(2) 碱金属掺杂 第一性原理 能带结构 态密度 

分 类 号：O469[理学—凝聚态物理]