Optical, electrical and structural properties of Fe doped sodium titanate nanostructures

Optical and Electronic Properties of TiO2 Nanoparticles and Na2Ti2O5·H2O Nanotubes Doped with Transition Metals (Fe, Cu, Ni): An Experimental Study and DFT Modeling

“…This different structure entails a different hybridization of the d orbitals of the impurity states of the transition metal with the p orbitals of oxygen. For the case of [TiO 5 ], it is observed that the hybridization would be greater, for which the probability of transition from the impurity states to the states of the conduction band is greater than in the structures [TiO 6 ], since the latter presents impurity states with the largest character d, and transitions with Δ l = 0 would be prohibited, as detailed in the previous work . It is important to remember that the different nanostructures and therefore the presence of different types of defects also play a determining role in the densities of states and that they are excluded in our DFT model.…”

“…The rest of the modes would seem to remain unchanged except for the presence of a small broadening, attributable to the addition of defects. The significant shift presented in TiO 2 –Fe doped sample was studied in terms of DFT, suggesting that the shift observed in E g mode is due to symmetry breaking in that mode introduced by the presence of the Fe atom and not merely to lattice distortion since the Ti–O distance is modified by less than 1% …”

“…The significant shift presented in TiO 2 −Fe doped sample was studied in terms of DFT, suggesting that the shift observed in E g mode is due to symmetry breaking in that mode introduced by the presence of the Fe atom and not merely to lattice distortion since the Ti−O distance is modified by less than 1%. 20 It is important to mention that using neither diffraction nor Raman spectroscopy, was it possible to detect the presence of segregated transition-metal oxides.…”

“…Fe-doped anatase nanoparticles were prepared following the same procedure as in the previous section, also reported in ref . 3.55 g of Ti­(Oprop) 4 (3.55 g) was dispersed in 20 mL of glacial acetic acid.…”

“…With this correction, the band gap takes values closer to the experimental values without using any other highly demanding computational methods. This methodology has previously been successfully applied in earlier reports to a series of TiO 2 polymorphs, H-titanates, Li-titanates, and Na-titanates. ,– …”