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Study on the Optical Properties of Si–doped Rutile TiO2 by First-principles

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Author(s): FENG Qing

Journal: Journal of Chongqing Normal University
ISSN 1672-6693

Volume: 26;
Issue: 4;
Start page: 106;
Date: 2009;
Original page

Keywords: TiO2 | Si-doped | first-principles theory | rutile

ABSTRACT
TiO2 has been known as an n-type metallic oxide semiconductor and an important inorganic function material. In recent years, many theories and experiment researches have reported in order to decrease the gap to improve the activity and nonmetallic impurities doping TiO2 is one of research focus. The optical properties and electronic properties of Si-doped rutile TiO2 was investigated by first-principles pseudopotential calculations based on density-functional theory (DFT) in this paper. By analyzing band structures, densities of states and charge populations, it was found that an obvious change of electrical populations. Si-Ti bond lengths vary longer and Si-O bond lengths become shorter. It was discovered that the nearby oxygen atom had the trend of closing to the silicon atom and the nearby titanium atom had the trend of keeping off the silicon atom. Theoretical results obtained that the band gap of TiO2 remain few changes and a defect level appeared about 2.59eV above the top of value band in the gap, which resulted from hybridizing Si 3p states with Ti 3d states. It is concluded that the electronic excitation energy decrease and the 480nm light can be responded due to the defect level.
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