Citation: XIE Xue-Jia, ZHONG Li-Ping, LIANG Zhen-Hai, FAN Cai-Mei, HAN Pei-De. Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(12): 2514-2520. doi: 10.3969/j.issn.1001-4861.2013.00.344
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Ru-doped SnO2 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 SnO2 and variety proportions of Ru-doped SnO2, 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.
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