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DFT Study of Polythiophene Energy Band Gap and SubstitutionEffects
Joint Authors
Bouzzine, Si. Mohamed
Hamidi, Mohamed
Bouachrine, Mohammed
Pacheco, Alison Geraldo
Glossman-Mitnik, Daniel
Salgado-Morán, Guillermo
Source
Issue
Vol. 2015, Issue 2015 (31 Dec. 2015), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2015-05-18
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
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 (Egap) 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 Egap, and are in good agreement with the experimental observations.
American Psychological Association (APA)
Bouzzine, Si. Mohamed& Salgado-Morán, Guillermo& Hamidi, Mohamed& Bouachrine, Mohammed& Pacheco, Alison Geraldo& Glossman-Mitnik, Daniel. 2015. DFT Study of Polythiophene Energy Band Gap and SubstitutionEffects. Journal of Chemistry،Vol. 2015, no. 2015, pp.1-12.
https://search.emarefa.net/detail/BIM-1067403
Modern Language Association (MLA)
Bouzzine, Si. Mohamed…[et al.]. DFT Study of Polythiophene Energy Band Gap and SubstitutionEffects. Journal of Chemistry No. 2015 (2015), pp.1-12.
https://search.emarefa.net/detail/BIM-1067403
American Medical Association (AMA)
Bouzzine, Si. Mohamed& Salgado-Morán, Guillermo& Hamidi, Mohamed& Bouachrine, Mohammed& Pacheco, Alison Geraldo& Glossman-Mitnik, Daniel. DFT Study of Polythiophene Energy Band Gap and SubstitutionEffects. Journal of Chemistry. 2015. Vol. 2015, no. 2015, pp.1-12.
https://search.emarefa.net/detail/BIM-1067403
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1067403