Published in

Trans Tech Publications, Advanced Materials Research, (634-638), p. 2545-2549, 2013

DOI: 10.4028/www.scientific.net/amr.634-638.2545

Links

Tools

Export citation

Search in Google Scholar

First-principle study of Structural and Electronic properties of Ti-doped SnO2

Journal article published in 2013 by Jing-Kai Yang, Hong-Li Zhao, Yan Zhu, Li-Ping Zhao, Jian Li
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Red circle
Preprint: archiving forbidden
Red circle
Postprint: archiving forbidden
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

The structural and electronic properties of Ti-doped SnO2with 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 Sn0.9375Ti0.0625O2possesses 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 Sn0.9375Ti0.0625O2, and lead to the increase of the conductivity.