A DFT study on modification mechanism of (N,S) interstitial co-doped rutile TiO2

• To obtain a more efficient (N,S) co-doping scheme, we systematically analyze the geometrical parameters, density of states, charge densities, relative dielectric functions and UV–Vis absorption spectra for pure, N/S substitution/interstitial doped and (N,S) substitution/interstitial co-doped TiO2 by using density functional calculations. Compared with (N,S) substitution co-doping, (N,S) interstitial co-doping TiO2 exhibits a more obvious red-shift of absorption edge, because of the band gap is further reduced. Furthermore, there are shallow impurity levels coupling with the top of valence band. The calculated UV–Vis absorption spectra illustrate that (N,S) interstitial co-doping TiO2 has much higher photocatalytic activity in the visible light region. © 2018

Ämnesord

TEKNIK OCH TEKNOLOGIER  -- Maskinteknik -- Annan maskinteknik (hsv//swe)

ENGINEERING AND TECHNOLOGY  -- Mechanical Engineering -- Other Mechanical Engineering (hsv//eng)

Nyckelord

Band gap

Co-doping

Impurity states

Photocatalytic activity

Rutile TiO2

Electromagnetic wave absorption

Energy gap

Geometry

High-k dielectric

Oxide minerals

Photocatalysis

Titanium dioxide

Impurity state

Modification mechanism

Photocatalytic activities

Relative dielectric

Shallow impurities

Visible light region

Titanium compounds

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