Electronic and optical properties of the doped TiO<sub>2</sub> system

Zhao Wei; Wang Mei; Su Xiyu; Wang Yachao; Li Zhenyong

doi:10.1088/1674-4926/31/7/072001

J. Semicond. > 2010, Volume 31 > Issue 7 > 072001

SEMICONDUCTOR PHYSICS

Electronic and optical properties of the doped TiO₂ system

Zhao Wei, Wang Mei, Su Xiyu, Wang Yachao and Li Zhenyong

+ Author Affiliations

DOI: 10.1088/1674-4926/31/7/072001

Abstract: By the total energy pseudo-potential approach of plane wave, we study the electronic and optical properties of the anatase TiO₂ systems with Sc-doped, oxygen vacancies included, and Sc and oxygen vacancies co-existing, respectively. The obtained results show that the contribution by the doped Sc lies mainly in the valence band, and the light absorption in the visible region is obvious. A Mott phase transformation takes place in the presence of oxygen vacancies, and the light absorption in the visible region is also obvious. In particular, the absorption in the visible region of the co-doped system is enhanced coherently due to the influences both from doped Sc and oxygen vacancies.

Key words: anatase TiO₂

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Zhao Wei, Wang Mei, Su Xiyu, Wang Yachao, Li Zhenyong. Electronic and optical properties of the doped TiO₂ system[J]. Journal of Semiconductors, 2010, 31(7): 072001. doi: 10.1088/1674-4926/31/7/072001

Zhao W, Wang M, Su X Y, Wang Y C, Li Z Y. Electronic and optical properties of the doped TiO2 system[J]. J. Semicond., 2010, 31(7): 072001. doi: 10.1088/1674-4926/31/7/072001.

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Received: 18 August 2015 Revised: 02 March 2010 Online: Published: 01 July 2010

By the total energy pseudo-potential approach of plane wave, we study the electronic and optical properties of the anatase TiO₂ systems with Sc-doped, oxygen vacancies included, and Sc and oxygen vacancies co-existing, respectively. The obtained results show that the contribution by the doped Sc lies mainly in the valence band, and the light absorption in the visible region is obvious. A Mott phase transformation takes place in the presence of oxygen vacancies, and the light absorption in the visible region is also obvious. In particular, the absorption in the visible region of the co-doped system is enhanced coherently due to the influences both from doped Sc and oxygen vacancies.

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Electronic and optical properties of the doped TiO₂ system

Electronic and optical properties of the doped TiO₂ system