Investigation of NDI-Based Polymers for Lithium-Ion Batteries: A DFT Approach to Structural and Electrochemical Properties

Abstract

They are the foundation of contemporary technology, driving everything from cellphones to electric cars. Finding substitute materials with better electrochemical qualities, however, is becoming more and more important as the need for improved battery performance increases. Because of their excellent electron-accepting capabilities, flexible chemical structures, and eco-friendly qualities, polymers based on naphthalene diimide (NDI) have become attractive options for cathode materials. In this study, Density Functional Theory (DFT) simulations are used to examine the structural and electrochemical properties of NDI-based polymers. The study examines charge distribution, structural stability, and redox behavior by modeling the interactions between lithium ions and NDI polymers. According to the results, NDI polymers outperform a number of conventional inorganic cathodes, including LiFePO₄, in terms of cycle life and stability. They also have good capacity retention and strong lithium-binding interactions. The study also shows that these materials' electrochemical performance can be further improved by chemical changes such adding electron-withdrawing groups.