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American Chemical Science Journal, ISSN: 2249-0205,Vol.: 17, Issue.: 1

Short Research Article

Semiconducting Oligomers of 1,4-dimethoxybenzene, Thiophene and Thiazole: A Theoretical Study


Sawadogo René1,2, Diendéré Françoise1*, Guiguemdé Issaka1, Ouédraogo Raguilnaba1 and Sotiropoulos Jean-Marc2

1Laboratoire de Chimie Moléculaire et des Matériaux, Université de Ouagadougou, UFR/SEA 03 BP 7021, Burkina Faso.

2Institut des Sciences Analytiques et de Physico-Chimie Pour l'Environnement et les Matériaux, IPREM UMR CNRS 5254, Equipe Chimie-Physique, Pau France, France.

Article Information
(1) Dimitrios P. Nikolelis, Chemistry Department, Athens University, Greece.
(1) Claudio Fontanesi, Unimore, Italy.
(2) Angélica M. Lazarin, Universidade Estadual de Maringá, Maringá, Brazil.
Complete Peer review History: http://www.sciencedomain.org/review-history/16327


Organic semiconducting oligomers containing three to nine heterocyclic units and based on 1,4-dimethoxybenzene, thiophene and thiazole have been studied by DFT and TDDFT at the B3LYP/6-31G(d,p) level. The energy of each molecule, those of the frontier orbitals HOMO and LUMO, the width of the band gaps and the optical properties have been calculated. The inter-ring distances, dihedral angles and torsional angles have been elucidated. These molecules are planar π-conjugated systems. The band gaps of the longer oligomers studied range from 2.53 to 2.72 eV and their excitation energies calculated by TDDFT vary from 2.22 to 2.36 eV. Wavelengths of absorption bands of 524 to 556 nm are also obtained by TDDFT. The results of this theoretical study show that these organic molecules have interesting properties and can potentially be used as components in solar cells.

Keywords :

DFT; TDDFT; semiconducting oligomers; oligomers of 1,4-dimethoxybenzene; HOMO; LUMO; band gap; excitation energy.

Full Article - PDF    Page 1-10

DOI : 10.9734/ACSJ/2016/29235

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