First-principles investigation of Sn doping on the geometric and electronic structures of V2O5 |
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| Authors: | Yanwei Li Tao Sun Shangwang Le Shunhua Xiao |
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| Affiliation: | 1. Guangxi Key Laboratory of Electrochemical and Magneto-chemical Functional Materials, College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, China;2. School of Materials Science and Engineering, Key Laboratory of Nonferrous Materials and New Processing Technology of Ministry of Education, Guilin University of Technology, Guilin, China;3. School of Materials Science and Engineering, Key Laboratory of Nonferrous Materials and New Processing Technology of Ministry of Education, Guilin University of Technology, Guilin, China |
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| Abstract: | AbstractThe influence of Sn doping on the geometric and electronic structures of V2O5 were investigated by the plane-wave pseudopotential technique based on density functional theory (DFT) with LDA/CA-PZ functional. After Sn doping, the unit cell volume of V2O5 increases slightly and the system changes from intrinsic semiconductor to n-type semiconductor. In the Sn doped V2O5, the V-O bonds show a significant covalent bond character, while the Sn-O bonds exhibits mainly ionic bond character; the V?=?O bonds from the vanadium and terminal oxygen have the strongest bond strength among all the V-O bonds in the system; in addition, the bond strength of the terminal/apical V-O bonds adjacent to Sn atom weakens obviously. |
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| Keywords: | First-principles calculation electronic structures V2O5 Sn doping density functional theory |
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