DFT Study of Polythiophene Energy Band Gap and Substitution Effects
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...
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| Format: | Article |
| Language: | English |
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Wiley
2015-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2015/296386 |
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| author | Si. Mohamed Bouzzine Guillermo Salgado-Morán Mohamed Hamidi Mohammed Bouachrine Alison Geraldo Pacheco Daniel Glossman-Mitnik |
| author_facet | Si. Mohamed Bouzzine Guillermo Salgado-Morán Mohamed Hamidi Mohammed Bouachrine Alison Geraldo Pacheco Daniel Glossman-Mitnik |
| author_sort | Si. Mohamed Bouzzine |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-0f203f59d94f4d24a4ee6a40e01ec8e2 |
| institution | Kabale University |
| issn | 2090-9063 2090-9071 |
| language | English |
| publishDate | 2015-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-0f203f59d94f4d24a4ee6a40e01ec8e22025-08-20T03:55:44ZengWileyJournal of Chemistry2090-90632090-90712015-01-01201510.1155/2015/296386296386DFT Study of Polythiophene Energy Band Gap and Substitution EffectsSi. Mohamed Bouzzine0Guillermo Salgado-Morán1Mohamed Hamidi2Mohammed Bouachrine3Alison Geraldo Pacheco4Daniel Glossman-Mitnik5Regional Center for Trades and Professional Education, annex Errachidia, BP 8, 52000 Meknes, MoroccoDepartamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andrés Bello, Sede Concepción, 4070000 Concepción, ChileEquipe d’Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismail, B.P. 509 Boutalamine, 52000 Errachidia, MoroccoHigh School of Technology, University Moulay Ismail, Route d’Agouray, Km 5, BP 3102, Toulal, 50000 Meknes, MoroccoInstituto Federal de Educação Ciência e Tecnologia do Sul de Minas Gerais, 37576-000 Inconfidentes, MG, BrazilLaboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, 31136 Chihuahua, CHIH, MexicoPolythiophene (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.http://dx.doi.org/10.1155/2015/296386 |
| spellingShingle | Si. Mohamed Bouzzine Guillermo Salgado-Morán Mohamed Hamidi Mohammed Bouachrine Alison Geraldo Pacheco Daniel Glossman-Mitnik DFT Study of Polythiophene Energy Band Gap and Substitution Effects Journal of Chemistry |
| title | DFT Study of Polythiophene Energy Band Gap and Substitution
Effects |
| title_full | DFT Study of Polythiophene Energy Band Gap and Substitution
Effects |
| title_fullStr | DFT Study of Polythiophene Energy Band Gap and Substitution
Effects |
| title_full_unstemmed | DFT Study of Polythiophene Energy Band Gap and Substitution
Effects |
| title_short | DFT Study of Polythiophene Energy Band Gap and Substitution
Effects |
| title_sort | dft study of polythiophene energy band gap and substitution effects |
| url | http://dx.doi.org/10.1155/2015/296386 |
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