Preparation of hybrid conducting polymers blend nanocomposite for energy conversion using experimental data and TD-DFT/DMOl3 computations

Abstract

In the presence of sodium dodecyl sulphate in an acidic solution while using ferric chloride as an oxidizing agent, a blend of three conducting polymers of poly (ortho-phenylene diamine) (PoPDA), poly (meta phenylene diamine), and polypyrrole was produced. ZrO2 nanoparticles were prepared via sol-gel method and a hybrid nanocomposite of the three conducting polymers blend and zirconium oxide nanoparticles (TCPB/ZrO2)HNC was synthesized. Using the Physical Vapor Deposition technology, a hybrid nanocomposite thin film was prepared from (TCPB/ZrO2)HNC. Density functional theory (DFT) was also used to develop optimization using TD-DFTD/Mol3 and Cambridge Serial Total Energy Bundle (TD-FDT/CASTEP). By closely matching the reported XRD and Raman spectra, the TD-DFT computations validated the molecular structure of the studied materials and confirmed its molecular structure. According to XRD calculations, (TCPB/ZrO2)HNC has an average crystallite size of 61.67 nm. The direct and indirect optical energy bandgaps for the (TCPB/ZrO2)HNC, are 2.352 and 2.253 eV, respectively. As measured by TD-DFT/DMol3, the isolated molecule of (TCPB/ZrO2) HNC has a bandgap of 2.415 eV. The optical properties suggested by CASTEP in TD-DFT agree quite well with the values obtained experimentally. The large optical energy bandgap of (TCPB/ZrO2)HNC is advantageous for various energy storage applications.

Keywords

• Conducting polymers blend
• Nanocomposite
• TD-DFT/DMOl3
• CASTEP Calculations
• Optical properties