Investigation of the Dielectric Response of PPy/V₂C MXene–ZnO Using Quantum Mechanical Calculations

Abstract

Considering the snowballing of electronic devices with the widespread usage of miniaturized energy storage gadgets, the need for sustainable, flexible, lightweight, and higher-power-density devices to supplement the global fossil fuel challenges and depletion is gathering attention. In this regard, polymer/ceramics nanocomposites have recently accrued more attention as a promising material for future energy storage technology, which requires a breakdown strength and high dielectric constant. High dielectric constant, which is caused by interface polarization and electric polarization, could be created by the inclusion of conductive hybrid fillers of MXene (V2C) and ZnO particles into the polymers to form a nanocomposite with improved dielectric constant. Herein, quantum mechanical calculations are employed to investigate the charge distribution and the bonding that exist between the ceramic/ceramic boundary area of V2C Mxene–ZnO in the polypyrrole matrix. The nonuniform distribution of charges is expected to improve the dielectric response for energy storage applications. In addition, the structure of the ternary nanocomposite can also be improved by the interfacial ionic bonding of the hybrid fillers. Furthermore, to understand the electron migration mechanism, the electron localization function and the density of state of the V2C–ZnO are studied.

Keywords

• ternary nanocomposites
• MXene
• polypyrrole
• quantum mechanical calculations
• hybrid filler
• ZnO