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Theoretical Analysis of the DOS and Band Structural Properties of Ti1-XSnxO2 Solid Solutions

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Abstract:

The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO2-SnO2 vary continuously from those of pure TiO2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti1-xSnxO2.

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Periodical:

Advanced Materials Research (Volume 465)

Pages:

33-36

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.465.33

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Online since:

February 2012

Authors:

Zhi Dong Lin, Wen Long Song, Ju Cheng Zheng

Keywords:

Band Structure, DOS, Photoactivity, Ti1-XSnxO2

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© 2012 Trans Tech Publications Ltd. All Rights Reserved

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