摘要
采用第一性原理下的密度泛函理论,通过Materials Studio中的CASTEP模块计算Sr-F共掺杂SnO_2能带结构、态密度、差分电荷密度及电荷布居数,以研究共掺杂对改善AgSnO_2导电性能的影响。结果表明,共掺杂后的材料仍为直接带隙半导体材料;Sr的3d态与F的2p态共同作用于费米能级附近的价带部分,同时F的2p态作用于导带;使得价带顶穿过费米能级,导带底向费米能级处靠近,即禁带宽度减小,载流子由价带激发到导带所需的能量减小,使SnO_2的导电性能得到提高。
Using the density functional theory under the first principle, the band structure, density of states, differential charge density and number of charge distribution of Sr and F co-doped SnO2 were calculated on the CASTEP module in the Materials Studio, with an aim to study the effect of co-doping on the the conductivity of AgSnO2. The results show that the co-doped material still belongs to a direct bandgap semiconductor. The 3d state of Sr and 2p state of F interact with the valence band near the Fermi level, and the 2p state of F also contributes to the conduction band part. As a result, the top of valence band goes through the Fermi level and the bottom of the conduct band is close to the Fermi level, indicating a decrease in the bandgap width. Therefore, the energy required for the carrier to be excited from the valence band to the conduction band diminishes, leading to the improvement on the conductivity of SnO2.
作者
康慧玲
王景芹
张颖
KANG Huiling;WANG Jingqin;ZHANG Ying(State Key Laboratory of Reliability and Intelligence of Electrical Equipment,Hebei University of Technology,Tianjin 300130,China)
出处
《贵金属》
CAS
CSCD
北大核心
2018年第2期34-38,共5页
Precious Metals
基金
国家自然基金项目(51777057)
