Etude des propriétés structurales, électroniques et optiques des composés Ti1-xAxO2 (A= Fe, Ce et x= 0.125) et de composé Ti1-2xAxBxO2 (A= Fe, B=Ce et x= 0.125)

Abstract

This work aims to evaluate the doping effect of a transition metal (Fe) and a rare earth metal (Ce) on the optical properties of the rutile TiO2. The computation is based on the density functional theory (DFT) with the full potential linearized augmented plane wave method (FP-LAPW) implemented in the Wien2k code. Electronic and optical properties of TiO2 doped and co-doped with Ce and Fe are simulated by the generalized gradient approximation (GGA) and Tran and Blaha’s modified Becke–Johnson potential (TB-mBJ). The results show that Ce and Fe dopants reduce the energy gap of TiO2, leading to redshift and visible light in the optical absorption edge. Doping with Fe induces intermediate bands in the forbidden gap. These calculations gave meaningful information to develop TiO2 for photocatalytic applications in the visible region.