First-principles Study of Ti-doped SnO2 Semiconductor Solid Solutions

doi:10.3969/j.issn.0251-0790.2012.05.034

Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (05): 1050.doi: 10.3969/j.issn.0251-0790.2012.05.034

• Physical Chemistry • Previous Articles Next Articles

First-principles Study of Ti-doped SnO₂ Semiconductor Solid Solutions

JIA Jin-Qian¹, XIE Xue-Jia¹, LIANG Zhen-Hai¹, ZHANG Xiao-Chao¹, FAN Cai-Mei¹, HAN Pei-De²

1. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;
2. College of Material Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Received:2011-10-12 Online:2012-05-10 Published:2012-05-10

Abstract

Abstract: Ti doping SnO₂ solid solution is an important part of titanium based oxide proof-acid anode. Electronic structures of Sn_1-xTi_xO₂ solid solutions(x=0, 1/12, 1/8, 1/6, 1/4, 1/2, 3/4, 5/6) were investigated by first-principles calculations based on the density functional theory. The energy band structures, density of states and Mulliken charge population were analyzed. The results show that the corresponding lattice parameters reduce linearly with composition, Ti-O bond covalent nature is stronger than that of Sn-O bond, band gap is still direct band gap after doping, and the band gap gradually decreases with the increase of doping ratio. The Sn_0.5Ti_0.5O₂ solid solution has the highest stability because of its minimum formation energy value of -6.11 eV. These results provide a theoretical basis for the study and development of titanium based oxide electrode materials.

Key words: Density functional theory, Sn_1-xTi_xO₂ solid solution, Formation energy, Electronic structure

CLC Number:

O641

TrendMD:

JIA Jin-Qian, XIE Xue-Jia, LIANG Zhen-Hai, ZHANG Xiao-Chao, FAN Cai-Mei, HAN Pei-De. First-principles Study of Ti-doped SnO₂ Semiconductor Solid Solutions[J]. Chem. J. Chinese Universities, 2012, 33(05): 1050.

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First-principles Study of Ti-doped SnO₂ Semiconductor Solid Solutions

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