title: New bridged oligofuran for optoelectronic applications.
abstract: Based on density functional theory (DFT) calculations, we have investigated the structural and optoelectronic properties of oligofuran (OFu)-bridged systems via useful electron donating groups (>S, >CH2, >SiH2 and >NH) and electron accepting ones (>CC(CN)2, >CO, >CS and >CCH2). The results were then discussed and compared with those obtained with the correspondingunbridged form. It was found that the optical band gap of OFu decreases significantly when it is bridged by >NH group arranged through an alternating way with >CS or >CC(CN)2 group, which gives bridged polyfuran (PFu) with desirable opto-electronic properties. Further, an intra-molecular charge transfer for the systems was undertaken in support of time-dependent DFT (TD-DFT) and semi-empirical ZINDO calculations. In this frame, we have shown that >CC(CN)2 and >S bridging groups leads to a new oligomer possessing favorable optoelectronic parameter for its use as an active layer in organic photovoltaic cells.
authors.affiliation: Unité de Recherche: Matériaux Nouveaux et Dispositifs Electroniques Organiques (UR 11ES55), Faculté des Sciences de Monastir, Université de Monastir, 5000, Tunisia.
authors.forename: T
authors.initials: T
authors.lastname: Tibaoui
authors.affiliation: Unité de Recherche: Matériaux Nouveaux et Dispositifs Electroniques Organiques (UR 11ES55), Faculté des Sciences de Monastir, Université de Monastir, 5000, Tunisia.
authors.forename: S
authors.initials: S
authors.lastname: Ayachi
authors.affiliation: Unité de Recherche: Matériaux Nouveaux et Dispositifs Electroniques Organiques (UR 11ES55), Faculté des Sciences de Monastir, Université de Monastir, 5000, Tunisia.
authors.forename: M
authors.initials: M
authors.lastname: Chemek
authors.affiliation: Unité de Recherche: Matériaux Nouveaux et Dispositifs Electroniques Organiques (UR 11ES55), Faculté des Sciences de Monastir, Université de Monastir, 5000, Tunisia. Electronic address: kamel.alimi@fsm.rnu.tn.
authors.forename: K
authors.initials: K
authors.lastname: Alimi
mesh_terms: D004581:Electronics / Q000295:instrumentation; D004583:Electrons; D005663:Furans / Q000737:chemistry*; D008958:Models, Molecular; D055095:Optics and Photonics / Q000295:instrumentation; D011789:Quantum Theory
chemical_list: D005663:Furans; C039281:furan
keywords: DFT; Electronic structure; Intra-molecular charge transfer (ICT); Oligofuran-bridged systems; Spectra simulations