The Structural and Electronic Properties of FeO-decorated Polythiophene-Poly 3-methylpyrrole Composite Copolymer: DFT Study

Abstract

Abstract

The current study investigated the structure and electronic properties of the FeO-decorated polythiophene-poly 3-methylpyrrole composite copolymer using a density functional theory-based ab initio approach. The synthesized composite copolymer has a high stability with a binding energy of -5.2 eV compared to polythiophene-poly 3-methylpyrrole copolymer. The synthesized copolymer exhibits a 58.5% reduction in bandgap due to the formation of composite with FeO, and conductivity increased. The structural and electronics properties of FeO decorated polythiophene-poly 3-methylpyrrole composite copolymer are analysis via electron density, Density of states, HOMO-LUMO gap, and Mulliken population. The enhanced conductivity and stability of the FeO-decorated composite copolymer make it a promising candidate for various applications, including polymeric sensors, energy storage, photovoltaic and electronics devices.