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An Acceptor-Donor-Acceptor Type Non-Fullerene Acceptor with Asymmetric Backbone for High Performance Organic Solar Cells
摘要： An A-D-A type acceptor CC10 with the asymmetric D unit has been designed and synthesized through introducing an alkylbenzene into a symmetric acceptor CC5. Compared with the symmetric CC5, the asymmetric CC10 showed similar absorption range and energy level, but better π-π stacking, enhanced electron mobility and optimized microscopic morphology. As a result, the CC10-based organic solar cells demonstrated a high PCE of 11.78%, better than that of 6.91% for CC5-based device. The significantly improved device performance casued only by minor modification in molecular backbone indicates that there is substantial potential of asymmetric strategy for design high performance active layer materials.
关键词： Non-Fullerene Acceptor,Organic solar cells,Asymmetric Backbone,High Performance
更新于2025-09-23 15:21:01
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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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Sa?ˉCl intramolecular interaction: An efficient strategy to improve power conversion efficiency of organic solar cells
摘要： Noncovalent conformational locks (NCLs) including S···N, Se···O, and S···O etc. have been an effective strategy to improve the planarity and rigidity, and charge transport mobility of organic/polymeric semiconductors. Herein, by replacing methyl group (ITMIC) with chlorine (ITCIC) in the π-bridge, the planarity and rigidity of the π-conjugated skeleton was enhanced by introduction of S···Cl NCLs, thus the charge transport mobility was improved accordingly. As a result, PM6:ITCIC based organic solar cells showed impressive PCE of 11.34%, much higher than that based on PM6:ITMIC. This contribution demonstrated a novel kind NCLs (S···Cl) for improving the performance of organic solar cells.
关键词： noncovalent conformational locks,organic solar cells,non-fullerene acceptor,charge transport mobility
更新于2025-09-23 15:21:01
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Numerical modelling of non-fullerene organic solar cell with high dielectric constant ITIC-OE acceptor
摘要： The low dielectric constant of organic semiconductors has been a limiting factor in the organic photovoltaics. Non-Fullerene Acceptor Bulk Heterojunction (NFA-BHJ) organic solar cells with high dielectric constant acceptors have been gaining a lot of attention. No simulation work has been done on NFA-BHJ organic solar cell with a high dielectric constant acceptor so far to study the influence of various material parameters on the device performance. In this work, a comprehensive device modelling of the conventional structure of NFA-BHJ with poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b]dithiophene)-co-(1,3-di(5-thiophene-2-yl)-5,7-bis(2-ethylhexyl)benzo[1,2-c:4,5-c]dithiophene-4,8-dione)] (PBDB-T)as the polymer donor and (3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone)-5,5,11,11-tetraki(4-hexylphenyl)-dithieno [2,3-d:2,3-d]-s-indaceno [1,2-b:5,6-b]dithiophene)) with Oligo-Ethylene side chain (ITIC-OE) as the non-fullerene acceptor is performed. We did a detailed analysis on the impact of technological parameters on the cell performance and optimized the device characteristics to produce improved efficiency. Numerical simulation is done using SCAPS 1-D program and the validity of simulated output has been verified by comparing with the measurements from reported literature. Optimization of the device parameters produced an improved device performance with an open circuit voltage of 0.9562 V, short circuit current density of mA/cm2, Fill factor of 69.75 % and a power conversion efficiency of 11%. The results are encouraging to develop NFA-BHJ organic solar cells with high dielectric constant acceptors in the near future.
关键词： numerical modelling,Non-Fullerene Acceptor Bulk Heterojunction,high dielectric constant,ITIC-OE acceptor,organic solar cells
更新于2025-09-23 15:19:57
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Non-halogenated solvent-processed ternary-blend solar cells via alkyl-side-chain engineering of a non-fullerene acceptor and its application in large-area devices
摘要： A novel asymmetric non-fullerene acceptor (T2-OEHRH) with a simple chemical structure is designed and synthesized. Compared with the symmetric T2-ORH, T2-OEHRH effectively suppresses excessive self-aggregation/crystallization and substantially improves the solubility without sacrificing photoelectrical properties. As a result, T2-OEHRH-based ternary-blend OSCs processed from a non-halogenated solvent exhibit impressive PCEs of 12.10% and 9.32% in small- and large-area devices, respectively.
关键词： non-fullerene acceptor,large-area solar cells,ternary-blend solar cells,non-halogenated solvent,asymmetric alkyl side-chain
更新于2025-09-23 15:19:57
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Simultaneous improvement of three parameters using binary processing solvent approach in as-cast non-fullerene solar cells
摘要： As-cast polymer solar cells without any additive and pre- or post-treatment principally are of high compatibility with mass production technologies, whose efficiencies are typically promoted by new donor and acceptor materials. In this work, a binary solvent approach using chloroform (CF) of low boiling point as good solvent for both polymer donor PTQ10 and non-fullerene acceptor IT-4Cl and mesitylene (MES) of relatively high boiling point as a semi-orthogonal co-solvent due to weaker solubility to the acceptor is explored. Due to the selective orthogonality of MES to the IT-4Cl acceptor, an optimized morphology has been realized for the as-cast device based on the PTQ10:IT-4Cl blend, which leads to a simultaneous improvement in the open-circuit voltage, short-circuit current, and fill factor, finally achieving a high as-cast efficiency of over 13%. Furthermore, the as-cast devices fabricated with the binary solvent can exhibit good air stability and great accessibility in large area cells. Our findings provide an alternative guideline for the optimization of the as-cast polymer solar cells.
关键词： polymer solar cells,morphology optimization,non-fullerene acceptor,binary solvent,as-cast
更新于2025-09-23 15:19:57
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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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Development of Block Copolymers with Poly(3-hexylthiophene) Segments as Compatibilizers in Non-Fullerene Organic Solar Cells
摘要： P3HT-segment-based block copolymers have been reported to deliver an effective compatibilizer function in the P3HT:PC61BM bulk-heterojunction (BHJ) system to simultaneously improve performance and stability. However, as limited by the deficient optophysic properties of the P3HT:PC61BM system, the resultant power conversion efficiency (PCE) of compatibilizer-mediated devices is low despite the optimized chemical structures of the P3HT-segment-based block copolymers. To better shed light on such compatibilizer effect, the compatibilizer function of the P3HT-segment-based block copolymers is herein investigated in the emerging non-fullerene acceptor (NFA)-based BHJ systems. A P3HT analogue, poly[(4,4′-bis(2-butyloctoxycarbonyl-[2,2′-bithiophene]-5,5-diyl)-alt-(2,2′-bithiophene-5,5′-diyl)] (PDCBT), is used as the polymer donor since it shares the same backbone as P3HT to afford good compatibility with the P3HT-segment-based block copolymers and it has been proven to deliver a higher PCE than P3HT in the NFA BHJ systems. The P3HT-segment-based block copolymers (P1-P4) are manifested to offer similar compatibilizer function for the PDCBT-based NFA BHJ systems and the importance of their structural design is also revealed. As a result, addition of P4 delivers the largest enhancement in PCE: from 5.30% to 7.11% for the PDCBT:ITIC blend and from 6.21% to 8.04% for the PDCBT:IT-M blend. Moreover, it can also enhance device’s thermal stability, which can maintain 77% of initial PCE after annealing at 85 oC for 120 h (for the PDCBT:ITIC blend), outperforming the pristine binary device (66% preservation). More importantly, all the compatibilizer-mediated device exhibits an improved Voc. Such reduced potential loss can be attributed to the improved interfacial compatibility between the photoactive components, the most important function of a compatibilizer.
关键词： compatibilizer,poly(3-hexylthiophene) segment,non-fullerene acceptor,organic solar cells,Block copolymers
更新于2025-09-23 15:19:57
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Higher open circuit voltage caused by chlorinated polymers endows improved efficiency of binary organic solar cell
摘要： Organic solar cell (OSC) has achieved great progress in the past few years. Power conversion efficiency (PCE) has stepped into a new stage due to the evolution of non-fullerene acceptors (NFAs). The gap between lowest unoccupied molecular orbit of acceptor and highest occupied molecular orbit of donor (|ELUMOA-EHOMOD|) is proportional to the value of open circuit voltage (VOC). Applying two similar polymeric donors with different energy levels offers possibility of changing VOC without significantly impacting short circuit current (JSC) and fill factor (FF). Here we chose halogenated polymers PM6 and PM7 as donors to cope with a newly design asymmetric molecule TPIC-4Cl derived from IT-4Cl. As a result, the PM7:TPIC-4Cl device achieved a PCE of 15.1% than its PM6:TPIC-4Cl counterparts (14.4%), wherein the improvement of VOC from 0.855V to 0.885V contributed most. Our work proves the feasibility of improving photovoltaic performance of NFA OSCs by utilizing polymeric donors with similar structure yet different HOMOs. Besides, the PCE over 15% of OSCs involving no Y6 or its derivatives sheds light on another direction of OSC research.
关键词： gap tuning,power conversion efficiency,non-fullerene acceptor
更新于2025-09-23 15:19:57
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Thienyl Sidechain Substitution and Backbone Fluorination of Benzodithiophene-Based Donor Polymers Concertedly Minimize Carrier Losses in ITIC-Based Organic Solar Cells
摘要： Non-fullerene acceptor (NFA) based organic solar cells have outperformed fullerene-based devices, yet their photophysics is less well understood. Herein, changes in the donor polymer backbone side-chain substitution and backbone fluorination in benzodithiophene (BDT)-thiophene copolymers are linked to the photophysical processes and performance of bulk heterojunction (BHJ) solar cells, using ITIC as NFA. Increased geminate recombination is observed when the donor polymer is alkoxy-substituted in conjunction with faster non-geminate recombination of free charges, limiting both the short circuit current and device fill factor. In contrast, thienyl-substitution reduces geminate recombination, albeit non-geminate recombination remains significant, leading to improved short circuit current density, yet not fill factor. Only the combination of thienyl-substitution and polymer backbone fluorination yields both efficient charge separation and significantly reduced non-geminate recombination, resulting in fill factors (FFs) in excess of 60 %. Time-delayed collection field measurements ascertain that charge generation is field-independent in the thienyl-substituted donor polymer:ITIC systems, while weakly field dependent in the alkoxy-substitued polymer:ITIC blend, indicating the low FFs are primarily caused by non-geminate recombination. This work provides insight into the interplay of donor polymer structure, BHJ photophysics, and device performance for a prototypical NFA, namely ITIC. More specifically, it links the donor polymer chemical structure to quantifiable changes of kinetic parameters and the yield of individual processes in ITIC-based BHJ blends.
关键词： non-fullerene acceptor,ultrafast spectroscopy,bulk heterojunction,charge generation,organic photovoltaics
更新于2025-09-23 15:19:57