Bouzzine, S.M. and Salgado-Morán, G. and Hamidi, M. and Bouachrine, M. and Pacheco, A.G. and Glossman-Mitnik, D. (2015) DFT study of polythiophene energy band gap and substitution effects. Journal of Chemistry, 2015.

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Polythiophene (PTh) and its derivatives are polymer-based materials with a π-conjugation framework. PTh is a useful photoelectric material and can be used in organic semiconductor devices, such as PLED, OLED, and solar cells. Their properties are based on molecular structure; the derivatives contain different substitutes in the 3 and 5 positions, such as electron-donating or electron-withdrawing groups. All molecular geometries were optimized at B3LYP/6-31G(d,p) level of theory. The energy gap (E<inf>gap</inf>) between the HOMO and LUMO levels is related to the π-conjugation in the PTh polymer backbone. In this study, the DFT calculations were performed for the nonsubstituted and 3,5-substituted variants to investigate the stability geometries and electrical properties. The theoretical calculations show that the substituted forms are stable, have low E<inf>gap</inf>, and are in good agreement with the experimental observations. © 2015 Si. Mohamed Bouzzine et al.

Item Type: Article
Subjects: Chemistry
Divisions: SCIENTIFIC PRODUCTION > Chemistry
Depositing User: Administrateur Eprints Administrateur Eprints
Last Modified: 31 Jan 2020 15:45

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