Synthesis, characterization and DFT molecular modeling of doped poly (para-nitroaniline-co-para-toluidine) thin film for optoelectronic devices applications
| Autor: | Ahmed F. Al-Hossainy, Mohamed R. Eid, M. Sh. Zoromba, N. Almutlaq, Mohamed Helmy Abdel-Aziz, Mohamed Bassyouni, A. A. I. Abd-Elmageed, A. Bourezgui, E. M. Fawzy, S.M.S. Abdel-Hamid, N.B. Elsharkawy, Amel Ben Slimane, Mohammed Zwawi |
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| Rok vydání: | 2020 |
| Předmět: |
Spin coating
Materials science business.industry Organic Chemistry Doping 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Inorganic Chemistry Crystal Polymerization CASTEP Optoelectronics Molecule Density functional theory Electrical and Electronic Engineering Physical and Theoretical Chemistry Thin film 0210 nano-technology business Spectroscopy |
| Zdroj: | Optical Materials. 99:109593 |
| ISSN: | 0925-3467 |
| DOI: | 10.1016/j.optmat.2019.109593 |
| Popis: | A novel organic, crystalline and conjugated semiconductor copolymer, the poly (4-nitroaniline-4-toluidine) [DPPNPT] was prepared by oxidative polymerization in acidic medium. Characterization of the poly (4-nitroaniline-4-toluidine) powder was realized by different techniques such as FTIR, UV–Vis, XRD, SEM and optical properties. The spin coating technique was applied to deposit with appropriate adhesion of doped poly (para-nitroaniline-co-para-toluidine) thin film [DPPNPT]TF. The structural properties of resulting doped [DPPNPT]TF was determined by XRD analysis. The optimization of the molecular structure, vibrational spectra and optical properties have been accomplished depends on the density functional theory (DFT) utilizing DMol3 and Cambridge Serial Total Energy Package (CASTEP) program for DPPNPT as the isolated molecule and crystal models. It's very well-referred to the molecule's structure and their contacts. The optical characteristics of UV spectrum of doped [DPPNPT]TF. The optical dispersion of doped [DPPNPT]TF was expressed by single oscillator Wemple–Didomenico (WD) model and followed parameters, ( E 0 ), ( E d ), ( e ∞ ), ( e L ), and the ratio (N/m*) were estimated. The morphology of the obtained doped [DPPNPT]TF surface was investigated by SEM. Based on the resulting optical doped [DPPNPT]TF was applied to form optoelectronic devices applications and solar cell. |
| Databáze: | OpenAIRE |
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