Volume 19, Issue 2, December 2015, Pages 273–283
Aziz El Alamy1, Amina Amine2, Si Mohamed Bouzzine3, Mohamed Hamidi4, and Mohammed Bouachrine5
1 LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
2 LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
3 Centre Régional des Métiers d'Education et de Formation, BP 8, Errachida, Morocco
4 Equipe d'Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl, B.P. 509 Boutalamine, Errachidia, Morocco
5 Departement de Chimie, Equipe de recherche de chimie des molécules bioactives et de l'environnement, Faculté de sciences, Université Moulay Ismail, B.P. 11201, Zitoune, Meknès, Morocco
Original language: English
Copyright © 2015 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
In this work, we report theoretical analysis on the geometries and optoelectronic properties of eight new small conjugated compounds based on thienylevinylenein a donor–bridge–donor (D-A-D) system with different heterocyclic bridges as acceptor moieties (A) inserted in the middle of the molecule, these compounds were designed and characterized by using density functional theory (DFT) and time-dependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) is realized by using DFT method at Becke's three-parameter functional and Lee– Yang–Parr functional (B3LYP) level with 6-31G(d) basis set.The calculations were performed by Gaussian 09 program supported by Gauss View 5.0. While the absorption properties are obtained by TD-DFT/B3LYP/6-31G(d) method.The effects of the heterocyclic acceptor bridges on the geometries and optoelectronic properties of these molecules are discussed to investigate the relationship between structure and optoelectronic properties. These properties suggest these materials as good candidates for organic solar cells.
Author Keywords: Conjugated molecules, thienylevinylene, optoelectronic properties, DFT calculations, HOMO-LUMO gap, organic solar cell.
Aziz El Alamy1, Amina Amine2, Si Mohamed Bouzzine3, Mohamed Hamidi4, and Mohammed Bouachrine5
1 LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
2 LCBAE/CMMBA, Faculty of Science, Moulay Ismail University, Meknes, Morocco
3 Centre Régional des Métiers d'Education et de Formation, BP 8, Errachida, Morocco
4 Equipe d'Electrochimie et Environnement, Faculté des Sciences et Techniques, Université Moulay Ismaïl, B.P. 509 Boutalamine, Errachidia, Morocco
5 Departement de Chimie, Equipe de recherche de chimie des molécules bioactives et de l'environnement, Faculté de sciences, Université Moulay Ismail, B.P. 11201, Zitoune, Meknès, Morocco
Original language: English
Copyright © 2015 ISSR Journals. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract
In this work, we report theoretical analysis on the geometries and optoelectronic properties of eight new small conjugated compounds based on thienylevinylenein a donor–bridge–donor (D-A-D) system with different heterocyclic bridges as acceptor moieties (A) inserted in the middle of the molecule, these compounds were designed and characterized by using density functional theory (DFT) and time-dependent (TD) calculations. The study of the structural and optoelectronic properties (HOMO, LUMO, Gap energy, Voc) is realized by using DFT method at Becke's three-parameter functional and Lee– Yang–Parr functional (B3LYP) level with 6-31G(d) basis set.The calculations were performed by Gaussian 09 program supported by Gauss View 5.0. While the absorption properties are obtained by TD-DFT/B3LYP/6-31G(d) method.The effects of the heterocyclic acceptor bridges on the geometries and optoelectronic properties of these molecules are discussed to investigate the relationship between structure and optoelectronic properties. These properties suggest these materials as good candidates for organic solar cells.
Author Keywords: Conjugated molecules, thienylevinylene, optoelectronic properties, DFT calculations, HOMO-LUMO gap, organic solar cell.
How to Cite this Article
Aziz El Alamy, Amina Amine, Si Mohamed Bouzzine, Mohamed Hamidi, and Mohammed Bouachrine, “Role of aromatic π-bridge acceptor on optical and electronic properties in D-A-D molecule based on thienylevinylenefor photovoltaic devices: DFT study,” International Journal of Innovation and Scientific Research, vol. 19, no. 2, pp. 273–283, December 2015.
