First-Principles Study of Electronic Structure and Optical Properties of TiO2
Keywords:
Band gap, Density of state, Optical absorptionAbstract
Titanium dioxide (TiO2) is an efficient photocatalyst material. Titanium dioxide is widely used the photocatalysis process since titanium dioxide is non-toxic. It has stable chemical properties and has a band gap 2.00-3.20 eV in the UV and VB ranges. In this work, the first-principles calculation based on the density functional theory was used. The stable structure electronic structure and optical properties of TiO2 (Rutile, Anatase and Brookite) were studied by using three exchange-correlation Exc LDA, GGA, and MGGA obtained 2.83, 3.10 and 2.93 eV, respectively. It was found that the MGGA provide the band gap calculated value very closed to the experiment results. Density of state of the electrons mostly become from the contributed of Ti-d and O-p atoms. The absorption effect occurs in the wavelength range of 250-450 nm, which the UV range.
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