Advanced Energy Materials · 2014 · 86 citations · 46 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryOrganic ChemistrySpectroscopyOrganic Electronic MaterialsOrganic SemiconductorsPhotochemistryPhotovoltaic MaterialsSolar Cell MaterialsSolar CellsChromophore DesignConjugated MoleculesDye-sensitized Solar CellsElectron DensityFluorescence LifetimeFluorescence Lifetime MeasurementsIndolizine ChemistryOrganic Photovoltaics
Strong electron‐donating functionality is desirable for many organic donor‐π‐bridge‐acceptor (D‐π‐A) dyes. Strategies for increasing the electron‐donating strength of common nitrogen‐based donors include planarization of nitrogen substituents and the use of low resonance‐stabilized energy aromatic ring‐substituted nitrogen atoms. Organic donor motifs based on the planar nitrogen containing heterocycle indolizine are synthesized and incorporated into dye‐sensitized solar cell (DSC) sensitizers. Resonance active substitutions at several positions on indolizine in conjugation with the D‐π‐A π‐system are examined computationally and experimentally. The indolizine‐based donors are observed to contribute electron density with strengths greater than triarylamines and diarylamines, as evidenced by UV/Vis, IR absorptions, and oxidation potential measurements. Fluorescence lifetime studies in solution and on TiO 2 yield insights in understanding the performance of indolizine‐based dyes in DSC devices.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
Natural Sciences, Chemistry, Physics +13