Sr-F共掺杂对AgSnO2电性能影响的仿真分析

摘要

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 SnO2were 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.%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SnO2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AgSnO2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 SnO2的导电性能得到提高.