【摘要】 采用基于密度泛函理论的平面波超软赝势方法和局域密度近似,研究Ru掺杂SnO₂形成的Sn_0.875Ru_0.125.O₂复合氧化物电极的晶体结构和电子结构,比较掺杂前后体系的能带结构、电子态密度和载流子浓度。计算表明:Ru掺杂后SnO₂的晶胞体积缩小,复合氧化物电极的能带结构、电子态密度和载流子浓度均发生显著变化,导致材料的导电类型呈现近金属特性,揭示Ru掺杂后SnO₂导电性能显著增强的原因是导带底附近形成的杂质能级的贡献。更多还原

【Abstract】 The lattice structure and the electronic properties of the composite oxide electrode,Sn_0.875Ru_0.125O₂,formed by doping Ru into SnO₂ were investigated with the ultra soft pseudo potential plane wave method and the local density approximation within density functional theory.The band structure,density of states and concentration of carrier of the Sn-based oxides before and after doping were compared.The results show that the cell volume of the system decreases and the band structure,density of states and concentration of carrier of the SnO₂ all change significantly after Ru doping.All these changes lead to the similar metallic conductive mechanism of the Sn_0.875Ru_0.125O₂.And then the physical essence of electronic structure changes leading to significant enhances of the conductive performance of the SnO₂ doping Ru was revealed.更多还原