DFT Studies of Suitability of Nanocomposite (ZnO/TiO2@polythiophene) in Photocatalyst Application

ZnO & TiO2 nanocomposites have experienced a rapid development and advancement due to the variety of potential applications. Their properties have been exploited in the development of solar energy storage, photocatalysts, as well as medicinal bio-mediated processes. This research based on density functional theory DFT studies of suitability of ZnO and TiO2@polythiophene oligomer for the development of an efficient photocatalysts. An important photocatalytic parameters such as geometry optimization & bonding energy interaction, optical & electronic structure properties and charge transfer mechanism are calculated at B3LYP functional and 6-31G (d,p) basis set. The calculated results showed that the bonding energy interaction of ZnO & TiO2 with 3PT oligomers have a strong bonding interaction which are electrostatic and hydrogen bonding and the interaction energy ∆Eint for ZnO@3PT is (−389.058 kcal/mol) while the TiO2@3PT bonding interaction energy ∆Eint is (−395.331 kcal/mol) with TiO2@3PT value higher than the ZnO@3PT. The electron – charge transfer mechanism are calculated with natural bonding orbital NBO analysis where ZnO & TiO2 act as electron acceptor and 3PT oligomer act as electron donor in the study composites. Also, the optical and electronic properties calculation revealed the excellent absorption properties of ZnO@3PT and TiO2@3PT in the visible region over 3PT oligomer due to red-shifting from the ultraviolet to visible to IR ray and this shows an evidences of excellent photocatalytic properties of the two study composites over 3PT oligomer.