화학공학소재연구정보센터
Chemical Physics Letters, Vol.695, 8-18, 2018
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. (C) 2018 Elsevier B. V. All rights reserved.