Etude des propriétés structurales, électroniques et optiques des composés Ti1-xA xO2 (A= Ni, Ce et x=0.125), et du composé Ti1-2x AxBxO 2 (A=Ni, B=Ce et x =0.125).

Abstract

In this manuscript, we used density functional theory (DFT) to determine the structural, electronic and optical properties of titanium dioxide TiO2 in its rutile phase doped with nickel (Ni) as a transition metal and cerium(Ce) as a rare earth metal, and co-doped with (Ni, Ce), this study is based on the FP-LAPW method implemented in the Wien2k code, we used the GGAPBE approximation and the TB-mBJ correction . The results showed that co-doping with nickel(Ni) and cerium(Ce) induces impurity energy levels above the valence band maximum (VBM), and thus a decrease in the gap energy and an enhancement of the absorption of titanium dioxide from visible light. Such that the absorption of TiO2 co-doped with nickel and cerium in the visible range is higher than the absorption of TiO2 doped only with nickel or with cerium