(1. 福州大學 材料研究所，福州 350108；
2. 福州大學 材料科學與工程學院，福州 350108；
3. 福建工程學院 材料科學與工程學院，福州 350108)
摘 要: 采用基于密度泛函理論的平面波超軟贗勢方法和局域密度近似，研究Ru摻雜SnO2形成的Sn0.875Ru0.125O2復合氧化物電極的晶體結構和電子結構，比較摻雜前后體系的能帶結構、電子態(tài)密度和載流子濃度。計算表明： Ru摻雜后SnO2的晶胞體積縮小，復合氧化物電極的能帶結構、電子態(tài)密度和載流子濃度均發(fā)生顯著變化，導致材料的導電類型呈現近金屬特性，揭示Ru摻雜后SnO2導電性能顯著增強的原因是導帶底附近形成的雜質能級的貢獻。
關鍵字: Sn基氧化物；Ru摻雜；第一性原理計算；電子結構；導電性能
（1. Institute for Materials Research, Fuzhou University, Fuzhou 350108, China;
2. College of Material Science and Engineering, Fuzhou University, Fuzhou 350108, China;
3. College of Materials Science and Engineering, Fujian University of technology, Fuzhou 350108, China）
Abstract:The lattice structure and the electronic properties of the composite oxide electrode, Sn0.875Ru0.125O2, 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 Sn0.875Ru0.125O2. And then the physical essence of electronic structure changes leading to significant enhances of the conductive performance of the SnO2 doping Ru was revealed.
Key words: Sn-based oxides; Ru-doping; first-principles calculation; electronic structure; conductive performance
