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Non-Fullerene Small Molecule Acceptors Containing Barbituric Acid End Groups for Use in High-performance OPVs
摘要： We synthesized two new bithiophene-based small molecules, TT-BBAR, and TT-OBAR, having butyl- and octyl-substituted barbituric acid (BAR) groups, respectively, via a well-known synthetic method, the Knoevenagel condensation, in high yield. These small molecules displayed solubilities and thermal stabilities sufficient for the fabricating organic photovoltaic cells (OPVs) and were designed to have relatively low molecular orbital energy levels and act as non-fullerene acceptors (NFAs) for use in OPVs upon introduction of electron-withdrawing BAR groups at both ends. For example, the LUMO and HOMO energy levels of TT-OBAR were ?3.79 and of ?5.84 eV, respectively, clearly lower than those of a polymer donor, PTB7-Th. Importantly, the small molecules featured an energy offset with PTB7-Th sufficient for achieving exciton dissociation. The optical and electrochemical properties of TT-BBAR and TT-OBAR did not depend on the alkyl chain length. Finally, OPV devices were fabricated in an inverted structure using a solvent process. The power conversion efficiency of TT-OBAR (1.34%) was found to be slightly higher than that of TT-BBAR (1.16%). The better performance and higher short-circuit current value of TT-OBAR could be explained based on a morphological AFM study, in which TT-OBAR displayed a more homogeneous morphology with a root-mean-square value of 1.18 nm compared to the morphology of TT-BBAR (11.7 nm) induced by increased alkyl chain length.
关键词： Barbituric acid,Organic photovoltaics,Organic photovoltaic cell,Non-fullerene acceptor
更新于2025-09-10 09:29:36
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Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers
摘要： Porphyrin-fullerene dyads are promising candidates for organic photovoltaic devices. Electron transfer (ET) properties of the molecular devices depend significantly on the mutual position of the donor and acceptor. Recently, a new type of molecular isomerism (akamptisomerism) has been discovered. In the present study, we explore how photoinduced ET can be modulated by passing from one akamptisomer to another. To this aim, four akamptisomers of quinoxalinoporphyrin–[60]fullerene complex are selected for the computational study. The most striking finding is that, depending on the isomer, the porphyrin unit in the dyad can act as either electron donor or electron acceptor. Thus, the stereoisomeric diversity allows one to change the direction of ET between the porphyrin and fullerene moieties. To understand the effect of akamptisomerism on the photoinduced ET processes a detailed analysis of initial and final states involved in the ET is performed. The computed rate for charge separation is estimated to be in the region of 1-10 ns-1. The formation of a long-living quinoxalinoporphyrin anion-radical species is predicted.
关键词： quinoxalinoporphyrin–[60]fullerene complex,Porphyrin-fullerene dyads,photoinduced electron transfer,organic photovoltaic devices,akamptisomerism
更新于2025-09-10 09:29:36
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Optimizing nanoscale morphology and improving Carrier transport of PCDTBT-PCBM bulk heterojunction by cyclic carboxylate nucleating agents
摘要： In this work, four cyclic carboxylate commercial nucleating agents, bicyclo [2.2.1] heptane-2,3-dicarboxylic acid disodium salt (HPN-68L), sodium salt of hexahydrophthalic acid (HHPA-Na), sodium benzoate (Be-Na) and calcium salt of hexahydrophthalic acid (HPN-20E) were respectively added into poly[N-9’-heptadecanyl-2,7-carbazole-alt-5,5-(4’,7’-di-2-thienyl-2’,1’,3’ benzothiadi-azole)] (PCDTBT)-[6,6]-phenyl C61-butyric acid methyl ester (PCBM) blend. Atomic force microscopy (AFM) and UV-vis measurements indicate that the addition of carboxylic acid sodium salts can effectively optimize the morphology of active layer, decrease the phase domain size and increase the optical absorption intensity of PCDTBT-PCBM blends. The PCDTBT-PCBM-additive ternary devices were fabricated and found that adding carboxylic acid sodium salts can improve the hole mobility, balance the hole and electron mobility and finally increase the power conversion efficiency (PCE). Fixed the additive content as 5%, the modulation ability of the bicyclic dicarboxylic acid sodium salt HPN-68L is best, monocyclic dicarboxylic acid sodium salt HHPA-Na comes second, monocyclic carboxylic acid sodium salt Be-Na is worst. The addition of carboxylic acid calcium salt HPN-20E has no effects on the morphology and optical absorption intensity of the PCDTBT-PCBM blend, and the photoelectric properties of PCDTBT-PCBM-HPN-20E ternary device decreases in comparison with those of pristine PCDTBT-PCBM binary device. The modulation ability of cyclic carboxylate is related to its surface free energy and its location in the PCDTBT-PCBM blend. HPN-68L locates in the interfacial region between PCDTBT and PCBM, other cyclic carboxylates locates in the PCBM. Our finding suggests the addition of cyclic carboxylic acid sodium salts can be a facile approach to optimize the morphology and increase the electrical properties of organic materials for future development of organic photovoltaic devices.
关键词： PCDTBT-PCBM bulk heterojunction,carrier transport,organic photovoltaic devices,cyclic carboxylate nucleating agents,nanoscale morphology
更新于2025-09-09 09:28:46
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Recent advances in the synthesis of [ <i>a</i> ]-benzo-fused BODIPY fluorophores
摘要： This feature article summarizes the di?erent strategies for the synthesis of [a]-benzo-fused BODIPYs that have been reported in the literature until 2018. These p-extended BODIPYs are promising fluorophores for bio-imaging and organic photovoltaic applications due to both their attractive photophysical properties in the near-infrared area and their higher (photo)chemical stability compared to conventional bis-styryl derivatives. The four main strategies described in this review can be used to access either directly the expected [a]-benzo-fused BODIPYs or through the di-/tetra-hydroisoindole.
关键词： organic photovoltaic,fluorophores,near-infrared,BODIPY,bio-imaging
更新于2025-09-04 15:30:14