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.
Keywords: DFT; Electronic structure; Intra-molecular charge transfer (ICT); Oligofuran-bridged systems; Spectra simulations.
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