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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 shu

Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions

  • 1.

    1 College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

  • Received Date: 16 January 2013
    Available Online: 21 May 2013

    Fund Project: 国家自然科学基金(No.20771080，21176168)；国家自然科学基金委员会和神华集团有限责任公司联合资助项目(No.U1261103)；山西省国际科技合作项目(No.2012081016)资助项目。 (No.20771080，21176168)；国家自然科学基金委员会和神华集团有限责任公司联合资助项目(No.U1261103)；山西省国际科技合作项目(No.2012081016)

  • 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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