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Synthesis, characterization, and photophysical properties of bismetalated platinum complexes with benzothiophene ligands
摘要： Benzothiophene-based ligands containing quinoline or pyridine moieties were synthesized through Suzuki Coupling reactions and subsequently reacted with the binuclear Platinum compound, [Pt2Me4(μ-SMe2)2], PtA, in order to study chelate-assisted C-H activation. The preparation and characterization of C^N cyclometalated products, including η2 intermediates, monometalated, and bismetalated species, are reported. The photophysical properties of the complexes were studied and compared to TD-DFT computational results.
关键词： TD-DFT,phosphorescence,benzothiophene,C-H activation,cyclometalation
更新于2025-09-23 15:23:52
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Tuning the optoelectronic properties of Benzo Thiophene (BT-CIC) based Non-Fullerene Acceptor Organic Solar Cell
摘要： Organic solar cells have become a center of attention in the field of research and technology due to its remarkable features. In current research work, we designed Benzo Thiophene (BT-CIC) based non-fullerene acceptor organic solar cell having A-D-A novel structure. The designed structures D1-D4 were derived from BT-CIC (non-fullerene acceptor) by replacing 2-(5,6-dichloro-2-methylene-3-oxo-2,3-dihydro-1H-inden-1-ylidene)acetonitrile of reference molecule R with different electron withdrawing end-capper acceptor moieties. The e?ect of end acceptor groups on absorption, energy level, charge transport, morphology, and photovoltaic properties of the designed molecules (D1-D4) were investigated by TD-DFT B3LYP/6-31G basic level of theory and compared with reference molecule R. Among all novel structures, D3 exhibited maximum absorption (λmax) of 701.7nm and 755.2 nm in gaseous state and chloroform respectively. The red shift in D3 was due presence of strong electron withdrawing acceptor moiety and more extended conjugation as compared to other structures. D3 also displayed lowest values of energy band gap (1.97 eV), λe (0.0063 eV) and λh (0.0099 eV) and which signify its ease electron mobility. Lowest value of binding energy 1.20 eV of D3 suggested that this molecule could be easily dissociated into charge carriers TDM results revealed that easy exciton dissociation occurred in D3. Overall, designed structure D3 was found to be more effective and efficient acceptor molecule for SMOSCs. The findings provide novel information for the development of non-fullerene acceptors for OPVs.
关键词： theoretical studies,opto-electronic properties,benzothiophene,organic solar cells,Non-Fullerene Acceptor
更新于2025-09-23 15:19:57
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Significant influence of the benzothiophene ring substitution position on the photovoltaic performance of benzodithiophene-based donor polymers
摘要： In order to investigate the e?ects of the substitution position on the photovoltaic performance of donor polymers, two benzothiophene ring substituted benzo(1,2-b:4,5-b0)dithiophene (BDT)-based conjugated polymers (PBDTBTs-BDD and PBDTTBs-BDD) are designed and synthesized. The variation in the substitution position has small influences on the photophysical properties but has a great e?ect on the intramolecular p–p stack structure, charge transport and photovoltaic properties. PBDTBTs-BDD (with the 6-position of the benzothiophene substituent) exhibited a smaller p–p stacking distance of 3.67 ? compared to 4.11 ? seen for PBDTTBs-BDD (with the 2-position of the benzothiophene substituent). And the charge mobilities of PBDTBTs-BDD-based devices are higher and more balanced than those of PBDTTBs-BDD-based devices, which are highly beneficial for reducing recombination of free carriers and then lead to a higher short-circuit current density (JSC) and fill factor (FF) of devices. With ITIC or Y6 as non-fullerene acceptors, PBDTBTs-BDD-based devices exhibit power conversion efficiencies (PCE) of 7.76% and 12.07%, respectively, which are higher than those of PBDTTBs-BDD-based devices (5.04% and 5.81%). This work demonstrates that the photovoltaic properties of donor polymers can be highly tunable through slight modifications of their side chain structures.
关键词： benzothiophene,donor polymers,photovoltaic performance,power conversion efficiencies,non-fullerene acceptors
更新于2025-09-19 17:13:59
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S-alkylbenzothiophenium-based solid-state electrolyte for efficient quantum-dot sensitized solar cells
摘要： Developing cost-effective solid-state electrolyte is a urgent issue and a common request for (photo) electrochemical cells. In this work, a series of organic ionic conductors based on the S-substituted benzothiophenium salts have been synthesized via a simple and low-cost method. Research on the thermal behavior, optical absorption and ionic conductivity shows that S-methylbenzothiophenium tetrafluoroborate ([MBT]BF4) among them have the good thermal stability, high ionic conductivity and no absorption in the visible region. And the solid-state electrolyte using [MBT]BF4 as the matrix exhibits the good interfacial compatibility with photoanode. Applying this solid-state electrolyte into the quantum-dot sensitized solar cell (QDSSCs), the device achieves an open circuit voltage of 0.71 V, a short circuit current density of 20.73 mW cm?2, and a power conversion efficiency of 5.49% which is higher than those previously reported for the solid-state QDSSCs.
关键词： Organic ionic conductors,Quantum-dots sensitized solar cells,Solid-state electrolyte,Benzothiophene
更新于2025-09-16 10:30:52
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Molecular Engineering on Bis(Benzothiophene-S,S-Dioxide)-Based Large Band-Gap Polymers for Interfacial Modifications in Polymer Solar Cells
摘要： The development of effectively universal interfacial materials for both conventional and inverted polymer solar cells (PSCs) plays a very crucial role in achieving highly photovoltaic performance and feasible device engineering. In this study, two novel alcohol-soluble conjugated polymers (PBSON-P and PBSON-FEO) with bis(benzothiophene-S,S-dioxide)-fused aromatics (FBTO) as core unit and amino as functional groups are synthesized. They are utilized as universal cathode interfacial layers for both conventional and inverted PSCs simultaneously. Ascribing to the enlarged conjugated planarity and higher electron affinity for FBTO unit, both of PBSON-P and PBSON-FEO exhibit versatile electron-transporting abilities. They show wide band gaps that are important for light absorption in inverted PSCs, at which point PBSON-P and PBSON-FEO are more progressive than some of the reported small band-gap cathode interfacial materials. Importantly, PBSON-P and PBSON-FEO display deep HOMO energy levels, which can block holes at the cathode and thus increase fill factor. As a result, both of conventional and inverted PSCs using PBSON-P and PBSON-FEO as cathode interlayers realize high photovoltaic performance. Therefore, this series of novel polymers are amphibious cathode interfacial materials for high-performance conventional and inverted PSCs.
关键词： amino,cathode interfacial layers,large band-gap polymers,benzothiophene-S,S-dioxide,polymer solar cells
更新于2025-09-12 10:27:22
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End-cap Group Engineering of a Small Molecule Non-Fullerene Acceptor: The Influence of Benzothiophene Dioxide
摘要： In this study, a sulfonyl-containing end-capping moiety, benzothiophene dioxide, was selected to prepare the nonfullerene acceptor ITBC. ITBC has an acceptor?donor?acceptor (A-D-A) structure, with indacenodithieno[3,2-b]thiophene (IDTT) as the electron-rich core moiety. The strong electron-withdrawing sulfonyl acceptor units leads to extended UV?vis absorption into the near-IR region and relatively low frontier molecular orbital energy levels (LUMO/HOMO: ?4.13 eV/?5.61 eV) with a narrow bandgap of 1.48 eV. These values compare favorably to the well-studied small molecule acceptor 2-(3-oxo-2,3-dihydroinden-1-ylidene)malononitrile end-capped indacenodithieno[3,2-b]thiophene (ITIC). A power conversion e?ciency of 4.17% was achieved by fabricating organic solar cells with the ?uorinated conjugated polymer FTAZ as the donor and ITBC as the acceptor. These results indicate that benzothiophene dioxide is a novel electron-withdrawing end-capping unit for ITBC, and can be used as an electron acceptor for organic solar cells.
关键词： fused conjugated system,non-fullerene acceptor,e?cient photovoltaics,benzothiophene dioxide,organic solar cells
更新于2025-09-04 15:30:14