First-principle study of electronic, structural properties and stability of Sn0.5M0.5O2, M=Ti, Mn, Sb, Pb

To study the impact about the stability and electronic properties on Sn0.5M0.5O2 electrode (M=Ti, Mn, Sb and Pb), formation energies and electronic structures of mixed systems with same concentration are calculated using first-principles. Besides, the experiments data are compared with the calculate...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2013-07, Vol.421, p.132-137
Main Authors: Xie, Xuejia, Jia, Jinqian, Han, Lingjun, Song, Xiuli, Zhong, Liping, Liang, Zhenhai, Fan, Caimei, Han, Peide
Format: Article
Language:English
Subjects:
Antimony
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electrodes
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Energy of formation
Exact sciences and technology
First-principles calculation
Formation energy
Lead (metal)
Manganese
Mathematical analysis
Physics
Semiconductor compounds
Solid solutions electrode
Stability
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Summary:To study the impact about the stability and electronic properties on Sn0.5M0.5O2 electrode (M=Ti, Mn, Sb and Pb), formation energies and electronic structures of mixed systems with same concentration are calculated using first-principles. Besides, the experiments data are compared with the calculated results. Results show the formation energies of solid solutions are −0.3117eV, 0.9379eV, 2.8443eV and 1.3652eV and all are higher than that of pure SnO2; in addition, conductivity is improved after addition. Moreover, the computed results agree well with the foregoing experiments data. Therefore, the results of this paper provide a theoretical basis to development and application of Sn0.5M0.5O2 electrodes.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2013.04.018