Advancing Zn-ion Battery Electrodes: Exploring the Potential of Graphene-Polythiophene Nanocomposites through First-Principles Analysis

Abstract This research investigates the electronic and electrochemical properties of graphene-polythiophene (G/Pth) nanocomposites, as potential anode materials for Zn-ion batteries. By capitalizing on the distinctive attributes of these constituent materials, the research aims to unravel critical aspects, such as: interaction studies, electronic structure, charge transfer, charge density difference, the density of states (DOS), theoretical specific capacity, open circuit voltage, Zn-ion diffusion, and the structural stability of G/Pth. The findings present compelling insights into the adsorption process, revealing an exothermic adsorption energy of -2.79 eV and an adsorption height of 3.51 Å for the polythiophene onto the graphene nanosheets. The loading of Zn atoms onto the G/Pth nanocomposite, yields a noteworthy maximum specific capacity of 585 mAh/g. The nanocomposite exhibits an exceptionally low Zn diffusion barrier of 6 meV, thereby, facilitating a swift Zn diffusion across its surface. These results suggest the promising potential of G/Pth nanocomposites as anode materials for Zn-ion batteries, and hence, providing valuable insights into their electronic and structural properties. It is believed that this study, has significantly, contributed to the advancement of the comprehension of polymer substrate-based energy storage materials. Also, it establishes a foundation for further research to develop more effective and efficient solutions for energy storage in Zn-ion batteries. Graphical Abstract