Ab initio study on the structural, electronic, optical and electrical properties of Mo-, Nb- and Ta-doped rutile SnO2

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• 作者：Amine Slassi
• 关键词：Tin dioxide ; Ab initio ; Semiclassical Boltzmann theory ; Transparent conducting oxide
• 刊名：Optical and Quantum Electronics
• 出版年：2016
• 出版时间：February 2016
• 年：2016
• 卷：48
• 期：2
• 全文大小：858 KB
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• 作者单位：Amine Slassi (1)
  
  1. LMPHE (URAC 12), Faculté des Sciences, Université Mohammed V-Agdal, Rabat, Morocco
  
• 刊物主题：Optics, Optoelectronics, Plasmonics and Optical Devices; Electrical Engineering; Characterization and Evaluation of Materials; Computer Communication Networks;
• 出版者：Springer US
• ISSN：1572-817X

文摘

We show the effect of molybdenum-, niobium- and tantalum-dopants on the structural, electronic, optical and electrical of tin dioxide by using first-principle study within the full-potential linearized augmented plane wave method and semiclassical Boltzmann transport theory. The results show that the doped tin dioxide systems have negative formation energies. The dopants introduce shallow donor states around the conduction band minimum, leading to red-shift of optical transparency in the case of molybdenum- and niobium-doped tin dioxide, and blue-shift in the case of tantalum doped tin dioxide. The electrical conductivity is remarkably improved after doping, while the tantalum doped tin oxide exhibits the highest value.