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Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells
摘要： Non-fullerene small molecular acceptors (NFSMAs) exhibit promising photovoltaic performance which promoted the rapid progress of organic solar cells (OSCs). In this study, an attempt is done to explore indenothiophene-based high-performance small molecular electron acceptors for organic solar cells. We have designed five acceptor molecules (M1–M5) with strong donor moiety indenothiophene linked to five different end-capped group acceptor moieties: diflouro-2-methylene-3-oxo-2,3-dihydroindene-1-ylidene)malononitrile (A1), 1-(dicyanomethylene)-2-methylene-3-oxo-2,3-dihydro-1H-indene-5,6-dicarbonitrile (A2), methyl-6-cyano-3-(dicyanomethylene)-2-methylene-1-oxo-2,3-dihydro-1H-indene-5-carboylate (A3), 2-(6-cyano-5-fluoro-2-methylene-3-oxo-2,3 dihydro-1H-indene-1-ylidene)malononitrile (A4), and (Z)-methyl 3-(benzo [c][1,2,5]thiadiazol-4-yl)-2-cyanoacrylate (A5) respectively. The structure–property relationship was studied and effects of structural modification on the optoelectronic properties of these acceptors (M1–M5) were determined systematically by comparing it with reference molecule R, which is recently reported as excellent non-fullerene-based small acceptor molecule. Among all designed molecules, M5 is proven as a suitable candidate for organic solar cell applications due to better photovoltaic properties including narrow HOMO-LUMO energy gap (2.11 eV), smallest electron mobility (λe = 0.0038 eV), highest λmax values (702.82 nm in gas) and (663.09 nm in chloroform solvent) and highest open-circuit voltage (Voc = 1.49 V) with respect to HOMOPTB7-Th–LUMOacceptor. Our results indicate that introducing more end-capped electron-accepting units is a simple and effective alternative strategy for the design of promising NFSMAs. This theoretical framework also proves that the conceptualized NFSMAs are superior and thus are recommended for the future construction of high-performance organic solar cell devices.
关键词： Photovoltaic properties,Indenothiophene,Density functional theory (DFT),Non-fullerene acceptor materials,Organic solar cells (OSCs)
更新于2025-09-23 15:21:01
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Theoretical Studies of Photophysical Properties of Da????a??Aa????a??D-Type Diketopyrrolopyrrole-Based Molecules for Organic Light-Emitting Diodes and Organic Solar Cells
摘要： A series of D–π–A diketopyrrolopyrrole(DPP)-based small molecules were designed for organic light-emitting diode(OLEDs) and organic solar cell(OSCs) applications. Applying the PBE0/6-31G(d,p) method, the ground state geometry and relevant electronic properties were investigated. The first excited singlet state geometry and the absorption and fluorescent spectra were simulated at the TD-PBE0/6-31G(d,p) level. The calculated results revealed that the photophysical properties were affected through the introduction of different end groups. Furthermore, the electronic transitions corresponding to absorption and emission exhibited an intramolecular charge transfer feature. Our results suggest that the designed molecules acted not only as luminescent for OLEDs, but also as donor materials in OSCs. Moreover, they can also be used as potential electron transfer materials for OLEDs and OSCs.
关键词： photophysical properties,organic solar cells(OSCs),organic light-emitting diodes(OLEDs),diketopyrrolopyrrole(DPP)-based molecules,Charge transporting property
更新于2025-09-19 17:13:59
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Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells
摘要： Eight novel diketopyrrolopyrrole (DPP)-based A–D–A–D–A structure molecules were designed for organic solar cells (OSCs) applications. In these molecules, the electron-deficient DPP and dicyanovinyl groups were used as the acceptor groups and different planar electron-rich groups were employed as the donor π-bridges. Applying the B3LYP/6–31G (d,p) and TD-B3LYP/6–31G (d,p) methods, the optoelectronic and charge transport properties were investigated. It turned out that the different π-bridges can tune effectively the frontier molecular orbital energy levels, band gap, and absorption spectra. Furthermore, the different π-bridges also affect the charge transport properties of the designed molecules. Our results suggest that the investigated molecules can serve as donor materials. Additionally, some investigated molecules can also be used as hole and/or electron transport materials for OSCs.
关键词： Optoelectronic property,Dicyanovinyl,Reorganization energy,Diketopyrrolopyrrole (DPP),Organic solar cells (OSCs)
更新于2025-09-12 10:27:22
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A theoretical insight into multiple charge-transfer mechanisms at the P3HT/non-fullerenes interface in organic solar cells
摘要： Poly(3-hexylthiophene) (P3HT)-based organic solar cells (OSCs) have been developed in recent years because of easy-production, low-cost and large-area manufacture. However, fewer non-fullerene acceptors with higher power conversion efficiency (PCE) than PC61BM have been explored in P3HT-based OSCs. In this contribution, the excited states were in-depth analyzed towards probing the particularities of superior P3HT/non-fullerene systems. Multiple charge-transfer (CT) mechanisms involving intermolecular electric field (IEF), hot CT states and direct excitation of CT states were found, which suggests more favorable CT pathways exist in these P3HT/non-fullerene interfaces. Accordingly, the calculations on charge-transfer rates of all the investigated donor/acceptor interfaces further verified the positive effect of multiple CT pathways. In addition, the interesting hybrid Frenkel-CT states were firstly found to be relevant with the stronger electrostatic surface potential (ESP) differences on donor and acceptor for these P3HT/non-fullerene systems, which may provide a strategy for the design of high-efficiency OSCs.
关键词： non-fullerene,intermolecular electric field (IEF),P3HT,hybrid Frenkel-CT states,charge-transfer (CT) mechanisms,Organic solar cells (OSCs)
更新于2025-09-12 10:27:22