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Electronic properties and atomic structures of W, N, S, W/N, and W/S dopingsof anatase TiO_2 have been systematically investigated using the densityfunctional theory (DFT). The exchange and correlation effects have been treatedwith Heyd, Scuseria and Ernzerhof (HSE) hybrid functional. Mixing traditionalsemi-local and non-local screened Hartree-Fock (HF) exchange energies, the HSEmethod corrects the band gap and also improves the description of anion/cationderived gap states. Enhanced charge carrier dynamics, observed for W/N codopedtitania, can partly be explained by the passivative modifications of N 2p and W5d states on its electronic structure. Following this trend we have found anapparent band gap narrowing of 1.03 eV for W/S codoping. This is due to thelarge dispersion of S 3p states at the valance band (VB) top extending its edgeto higher energies and Ti--S--W hybridized states appearing at the bottom ofthe conduction band (CB). W/S-TiO_2 might show strong visible light responsecomparable to W/N codoped anatase catalysts.

Range separated hybrid exchange-correlation functional analyses of W and/or N(S) (co)doped anatase TiO_2