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本文根据密度泛函理论(DFT),采用第一性原理平面波赝势方法,计算了Sb掺杂对透明导电薄膜SnO2电子结构及导电性能的影响,讨论了掺杂下SnO2晶体的结构变化、能带结构、电子态密度.计算结果表明,Sb掺杂的SnO2具有高的电导率,且随着掺杂浓度的增加,能带简并化加剧,浅施主杂质能级向远离导带底方向移动.
In this paper, the effect of Sb doping on the electronic structure and electrical conductivity of transparent conducting thin film SnO2 has been calculated by first-principles plane-wave pseudopotential method based on density functional theory (DFT). The structural changes of SnO2 crystal under doping Band structure and electronic density of states.The calculated results show that Sb doped SnO2 has high electrical conductivity, and with the increase of doping concentration, the energy band degenerates rapidly and the shallow donor impurity level moves away from the bottom of the conduction band .