Tuning electronic and optical properties of TiO2 with Pt/Ag doping to a prospective photocatalyst: a first principles DFT study

Abstract

Using first-principles density functional theory, the modulated electronic and optical properties of TiO2 with Pt/Ag substitutional dopants with varying concentration are investigated. Our calculations reveal the significant decreasing trend in the band gap of TiO2 while increasing the Pt (direct band gap) and Ag (indirect band gap) impurity concentration from 4.17% to 8.33% to 12.5%. The spin-polarized density of states reveal strong hybridization between the impurity bands with Ti-(3d) and O-(2p) bands near the Fermi level. The charge transfer mechanism depicts the delocalized electron cloud forming a strong bonding between the dopants (Pt/Ag) and oxygen of TiO2. Moreover, the absorption spectra of the Pt doped TiO2 structures have a broad peak at the visible range of energy spectrum with maximum absorption up to 0.7 × 10−5 cm−1. The calculated reflectivity, energy loss function and extinction coefficient shows the enhanced optical properties of doped TiO2 compared to its pristine form. The obtained results predict the way to tailor the optical properties of Pt/Ag-doped TiO2 as an efficient photocatalyst in the visible region.