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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 634-638First-Principle Study of Structural and Electronic...

First-Principle Study of Structural and Electronic Properties of Ti-Doped SnO₂

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Abstract:

The structural and electronic properties of Ti-doped SnO₂ with 6.25 at.% are investigated with the first principle calculations based on the density functional theory within the generalized gradient approximation. The calculation results indicate that the crystal structure of Sn_0.9375Ti_0.0625O₂ possesses a smaller volume; the bond length of Ti-O is shorter than that of Sn-O; the relative angle θ change value of Sn-O-Sn→Ti-O-Ti is about 1.07%. Ti-O bond possesses more covalent ingredient and stronger bond energy than Sn-O bond. After the replacement of one Ti atom, O atom bonded with Ti atom possessed fewer electrons, the ratio of charges possessed by Ti atom and O atom dose not agree with the stoichiometry of compound, create more holes at the top of VB of Sn_0.9375Ti_0.0625O₂, and lead to the increase of the conductivity.

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Periodical:

Advanced Materials Research (Volumes 634-638)

Pages:

2545-2549

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.634-638.2545

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Online since:

January 2013

Authors:

Jing Kai Yang, Hong Li Zhao, Yan Zhu, Li Ping Zhao, Jian Li

Keywords:

Electronic Structure, First-Principle Calculations, Population, Ti-Doped SnO₂

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© 2013 Trans Tech Publications Ltd. All Rights Reserved

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