Ru掺杂SnO_2半导体固溶体的电子结构研究

Electronic Structures of Ru-Doped SnO_2 Semiconductor Solid Solutions

运用基于密度泛函理论的第一性原理方法,建立了SnO2以及不同比例Ru掺杂的SnO2超胞模型,在对其进行几何优化后计算了Sn1-x Rux O2(x=0,1/16,1/12,1/8,1/6,1/4,1/2)半导体的电子结构,并讨论了其晶格参数、电荷密度、能带结构和态密度(包括分态密度)等性质。结果表明,掺杂后,晶格参数随掺杂量的增加线性减小,与实验值的偏差在4%以内;掺杂后,在费米能级处可以提供更多的填充电子,使得电子跃迁至导带更容易,固溶体的导电性增强。为Sn1-x Rux O2固溶体电极材料的发展和应用提供了理论基础。

Ru-doped Sn02 semiconductor is a significant component of titanium based oxide acid-resistant anode. Using the first-principle method based on the density functional theory, crystal cells were built, which include Sn02 and variety proportions of Ru-doped Sn02, and electronic structures of Sn1-xRuxO2 semiconductor （x=0, 1/16, 1/12, 1/8, 1/6, 1/4, 1/2） were calculated after geometry optimization. Lattice parameters, electron density, band structure, and density of states are discussed. The results show that the corresponding lattice parameters reduce linearly with composition and the errors between calculated and experimental values of that are within 4%; in addition, the number of electrons filled at the bottom of the conduction band increases after doping, resulting in the strengthening of the conductivity of the solid solution after doping of Ru. The results provide a theoretical basis for the development and application of the Sn1-xRuxO2 solid solutions electrode.