Résumé:
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.
