Quantum Mechanical Study of the Dielectric Response of V2C-ZnO/PPy Ternary Nanocomposite for Energy Storage Application

Autor: Anthony Chidi Ezika, Emmanuel Rotimi Sadiku, Gbolahan Joseph Adekoya, Suprakas Sinha Ray, Yskandar Hamam
Rok vydání: 2023
Předmět:
Zdroj: Journal of Inorganic and Organometallic Polymers and Materials.
ISSN: 1574-1451
1574-1443
Popis: With the proliferation of electronic gadgets and the internet of things comes a great need for lightweight, affordable, sustainable, and long-lasting power devices to combat the depletion of fossil fuel energy and the pollution produced by chemical energy storage. The use of high-energy-density polymer/ceramic composites is generating more curiosity for future technologies, and they require a high dielectric constant and breakdown strength. Electric percolation and Interface polarization are responsible for the high dielectric constant. To create composite dielectrics, high-conductivity ceramic particles are combined with polymers to improve the dielectric constant. In this work, ternary nanocomposites with better dielectric characteristics are created using a nanohybrid filler of V2C Mxene-ZnO in a polypyrrole (PPy) matrix. Then, the bonding and the uneven charge distribution in the ceramic/ceramic contact area are investigated using quantum mechanical calculations. This non-uniform distribution of charges is intended to improve the ceramic/ceramic interface’s dipole polarization (dielectric response). The interfacial chemical bond formation can also improve the hybrid filler’s stability in terms of structure and, consequently, of the composite films. To comprehend the electron-transfer process, the density of state and electron localization function of the ceramic hybrid fillers are also studied. The polymer nanocomposite is suggested to provide a suitable dielectric response for energy storage applications.
Databáze: OpenAIRE
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