Self-Trapped Charge Carriers in Defected Amorphous TiO2
作者： Kulbir K. Ghuman , Chandra V. Singh
关键词: Condensed matter physics 、 Visible spectrum 、 Charge carrier 、 Amorphous solid 、 Density functional theory 、 Polaron 、 Exciton 、 Materials science 、 Photocatalysis 、 Doping 、 Nanotechnology
摘要: Self-trapped polarons and excitons associated with defects can localize energy in ways that modify the material properties. The doped amorphous titanium dioxide (aTiO2) possesses self-trapped due to its inherited disorder extrinsic doping has recently drawn increased attention as potential cheap visible light photocatalyst. However, synergetic role intrinsic play enhancing photoactivity of aTiO2 is still a mystery. To gain insights into photocatalytic behavior defected aTiO2, this study, we analyzed three Fe-doped models having Fe Fe(II), Fe(III), Fe(IV) oxidation states. density functional theory Hubbard correction (DFT+U) calculations conducted study clearly indicate absorption will be improved by it Fe. Furthermore, our investigation reveals even though all showed highly localized states at mid gap band ...
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