Abstract
In this paper, we have designed several novel organic donor-π-acceptor dyes. The electron acceptor group is the 2–cyanoacetic for all dyes; whereas the electron donor is the bridged thienylen-phenylene with varied unit based on a series of X moieties and their influence was analyzed. These dyes were studied by using density functional theory (DFT) and its extensible time dependent DFT (TDDFT). However, the electronic properties (HOMO, LUMO, Gap…) were determined from the most stable conformations obtained from completely optimized structures. The absorption properties (λmax, Eex, f) of these molecules are obtained by TD-B3LYP/6-31G(d) method. Moreover, the open-circuit photovoltage (Voc) and the key parameters in close connection with the short-circuit current density (Jsc), including light-harvesting efficiency (LHE), injection driving force (ΔG inject ) were discussed. These properties suggest these dyes as good candidates for use in organic dye-sensitized solar cells
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