Sb掺杂对透明SnO_2薄膜导电性能影响的第一性原理计算(英文)

First-principle Calculation of Effects of Sb Doping on Electrical Conductivity of SnO_2 Transparent Film

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 order to investigate the effect of Sb doping on the electrical conductivity of SnO2, the First-principle calculation of plane wave pseudopotential technology based upon the Density Function Theory（DFT） was performed. The property changes of SnO2, which Sb doping causes, were studied, such as crystal structure, energy band structure and the state density of the charge. The calculated results revealed that the SnO2 semiconductor with Sb doping has high conductivity. With the increase of doping concentration, the degeneracy of energy band structure was enhanced, and the energy level of shallow donor impurity is shifted away from the bottom of conduction band.