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

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 syn-thesized. 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.(c) 2023 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

A blend of three conducting polymers was synthesized in the presence of sodium dodecyl sulphate and ferric chloride, and a hybrid nanocomposite was prepared using sol-gel method with ZrO2 nanoparticles. A thin film of the hybrid nanocomposite was prepared using Physical Vapor Deposition technology. Density functional theory (DFT) was used to optimize the molecular structure and validate it using XRD and Raman spectra. The (TCPB/ZrO2)HNC showed promising optical properties with a large energy bandgap.