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molecular packing tuning via chlorinated end group enables efficient binary organic solar cells over 18.5%

Carbon Energy 2024年第3期6卷 196-203页

作者： Yafeng Li Zhenyu Chen Xingzheng Yan Ziyi Ge Zhejiang Business Technology Institute NingboZhejiangChina Zhejiang Engineering Research Center for Energy Optoelectronic Materials and Devices Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingboZhejiangChina Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijingChina

Designing novel nonfullerene acceptors(NFAs)is of vital importance for the development of organic solar cells(OSC).Modification on the side chain and end group are two powerful tools to construct efficient NFAs.Here,based on the high-performance L8BO,we selected 3-ethylheptyl to substitute the inner chain of 2-ethylhexyl,obtaining the backbone of BON3.Then we introduced different halogen atoms of fluorine and chlorine on 2-(3-oxo-2,3-dihydro-1Hinden-1-ylidene)malononitrile end group(EG)to construct efficient NFAs named BON3-F and BON3-Cl,respectively.Polymer donor D18 was chosen to combine with two novel NFAs to construct OSC devices.Impressively,D18:BON3-Cl-based device shows a remarkable power conversion efficiency(PCE)of 18.57%,with a high open-circuit voltage(V_(OC))of 0.907 V and an excellent fill factor(FF)of 80.44%,which is one of the highest binary PCE of devices based on D18 as the donor.However,BON3-F-based device shows a relatively lower PCE of 17.79%with a decreased FF of 79.05%.The better photovoltaic performance is mainly attributed to the red-shifted absorption,higher electron and hole mobilities,reduced charge recombination,and enhanced molecular packing in the D18:BON3-Cl films.Also,we performed stability tests on two binary systems;the D18:BON3-Cl and D18:BON3-F devices maintain 88.1%and 85.5%of their initial efficiencies after 169 h of storage at 85°C in an N2-filled glove box,respectively.Our work demonstrates the importance of selecting halogen atoms on EG and provides an efficient binary system of D18:BON3-Cl for further improvement of PCE.

关键词： binary organic solar cell chlorinated end group molecular packing

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Enhancing Photovoltaic Performance of Ladder-Type Heteroarene-Based Electron Acceptors by Modulating molecular packing

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Chinese Journal of Chemistry 2023年第17期41卷 2143-2150页

作者： Hongxin Tao Changquan Tang Yunlong Ma Shu-Quan Zhang Ruochuan Liao Qisheng Tu Qingdong Zheng State Key Laboratory of Structure Chemistry Fujian Institute of Research on the Structure of MatterChinese Academy of Sciences155 Yangqiao West RoadFuzhouFujian 350002China State Key Laboratory of Coordination Chemistry College of Engineering and Applied SciencesNanjing UniversityNanjingJiangsu 210023China University of Chinese Academy of Sciences Beijing 100049China Collegeof ZhichengFuzhou UniversityFuzhouFujian 350002China

Comprehensive Summary,The development of novel building blocks with sp3-hybridized-carbon-free conjugated skeletons is important to further advance and enrich nonfullerene acceptors(NFAs),but this remains a challenge due to the lack of strategies to effectively modulate the aggregation behavior of resulting NFAs.Herein,two novel nitrogen-bridged octacyclic ladder-type heteroarenes end-capped with thiophene rings(BTPS)or selenophene rings(BTPSe)are designed and synthesized as the donor cores for constructing NFAs(MQX-2 and MQX-4).It is found that replacing the sulfur atoms(MQX-2)at the outer positions of the heteroarene core with selenium atoms(MQX-4)can effectively modulate the molecular packing mode of the NFAs.The incorporation of selenium atoms induces stronger O···Se noncovalent interaction than O···S,thus promoting the formation of mixed H/J-type aggregates in MQX-4.Benefiting from more electron hopping channels,MQX-4 exhibits higher electron transport(more than 1-fold enhancement)and photovoltaic properties compared to MQX-2,which forms only H-type aggregates.

关键词： Polymer solar cells Electron acceptors Noncovalent interactions molecular packing Electron transport

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Inner alkyl chain modulation of small molecular acceptors enables molecular packing optimization and efficient organic solar cells

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Science China Chemistry 2023年第2期66卷 500-507页

作者： Yuntong Guo Zhenyu Chen Jinfeng Ge Jinna Zhang Lin Xie Ruixiang Peng Wei Ma Ziyi Ge Zhejiang Engineering Research Center for Energy Optoelectronic Materials and Devices Ningbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo315201China School of Chemical Engineering Zhejiang University of TechnologyHangzhou310014China State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an710049China

With the generation of Y6,organic solar cells have reached remarkable achievement of over 19%efficiency.Alkyl chain is of importance to modulate intermolecular stacking and possibly enhance optoelectronic properties of small molecule acceptors(SMAs).Three alkyl chains of 2-ethylhexyl,2-butylocyl and 3-ethylheptyl were selected to obtain G6-EH,G6-BO and G6-EHep molecules,respectively.Compared to G6-EH and G6-BO,G6-EHep was found inducing unfavourable large domain size.Furthermore,we discover that 2-butyloctyl effectively inhibits monomolecular and bimolecular recombination,improves molecular packing,generates more balanced carrier mobility and enhances exciton dissociation.The SMA with 2-butyloctyl alkyl chains(G6-BO)shows the best electrical and morphological characteristics,achieving a higher power conversion efficiency(PCE)of 17.06%,with an open circuit voltage of 0.912 V,a short-circuit current of 24.22 m A cm-2and a fill factor of 77.25%.Finally,using the ternary strategy by incorporating the G6-BO acceptor into PM6:BTP-e C9,we achieved a higher PCE of18.13%with enhanced electron transport.

关键词： alkyl chain small molecular acceptors molecular packing ternary strategy

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Lowing the energy loss of organic solar cells by molecular packing engineering via multiple molecular conjugation extension

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Science China Chemistry 2022年第7期65卷 1362-1373页

作者： Hongbin Chen Yalu Zou Huazhe Liang Tengfei He Xiaoyun Xu Yunxin Zhang Zaifei Ma Jing Wang Mingtao Zhang Quanwen Li Chenxi Li Guankui Long Xiangjian Wan Zhaoyang Yao Yongsheng Chen State Key Laboratory and Institute of Elemento-Organic Chemistry Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071China School of Materials Science and Engineering National Institute for Advanced MaterialsRenewable Energy Conversion and Storage Center(RECAST)Nankai UniversityTianjin 300350China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials Center for Advanced Low-dimension MaterialsCollege of Materials Science and EngineeringDonghua UniversityShanghai 201620China School of Materials Science&Engineering Tianjin University of TechnologyTianjin 300384China

The central unit(benzo[c][1,2,5]thiadiazole) in Y6 series of molecules plays a determining role in their unique intermolecular packing for a three-dimensionally(3D) network, largely endowing their organic solar cells(OSCs) with so far the best power conversion efficiencies(PCEs) and also largely suppressed energy losses(Eloss). Despite its vital role in molecular packing, very few explorations for central unit have been conducted due to possibly the constructing challenge of central heterocyclic units.Herein, a highly efficient acceptor-donor-acceptor(A-D-A) type electron acceptor, CH17, has been designed and constructed,featured with a prominent π extension in both directions of the central and end units with respect to Y6 series. Such a multiple and much enhanced conjugation extension in CH17 enables a much more effective and compact 3D molecular packing compared with that of Y6 supported by X-ray single crystal and other analysis, mainly caused by a newly observed distinctive dual “end unit to central unit” packing mode. This much favorable molecular packing, also kept in its blends with donor materials, leads a larger electron and hole transfer integrals and hence much improved charge transport, and reduced energetic disorders in CH17blends. More importantly, the observed upshifted charge transfer(CT) state of CH17 blends compared with that of Y6, due to its increased molecular conjugation extension in both directions, further enhances the hybridization between its CT and local exciton(LE) states, resulting in higher luminescence efficiency, much suppressed non-radiative recombination loss and smaller Elosswith respect to that of Y6. Consequently, an excellent PCE of 17.84% is achieved with PM6 as the donor in a binary device compared with a PCE of 16.27% for the controlled Y6 device. Furthermore, a further improved PCE of 18.13% is achieved by CH17-based ternary single-junction OSCs along with a markedly reduced Elossof 0.49 e V and larger open-circuit voltage(Voc) of0.89 V, compared with that(16.27% of PCE,

关键词： organic solar cells A-D-A electron acceptor reduced Eloss central unit multiple conjugation extension molecular packing

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Delicate chemical structure regulation of nonfullerene acceptor for efficient and large thickness organic solar cells

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Science China Chemistry 2024年第5期67卷 1596-1604页

作者： Zhe Zhang Wanying Feng Yunxin Zhang Shaohui Yuan Yuyang Bai Peiran Wang Zhaoyang Yao Chenxi Li Tainan Duan Xiangjian Wan Bin Kan Yongsheng Chen State Key Laboratory and Institute of Elemento-Organic Chemistry Frontiers Science Center for New Organic MatterThe Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer MaterialsRenewable Energy Conversion and Storage Center(RECAST)College of ChemistryNankai UniversityTianjin 300071China School of Materials Science and Engineering National Institute for Advanced MaterialsNankai UniversityTianjin 300350China Chongqing Institute of Green and Intelligent Technology Chongqing SchoolUniversity of Chinese Academy of Sciences(UCAS Chongqing)Chinese Academy of SciencesChongqing 400722China

Inspired by the success of CH-series acceptors, a small-molecular acceptor, CH-Tz was reported by adopting a new conjugationextended electron-deficient unit([1,2,5]thiadiazolo[3,4-b]pyrazine) on the central core. Owing to the enhanced inter-/intramolecular interactions, CH-Tz exhibited near-infrared absorption and an effective three-dimensional molecular packing network in its single crystal. When blended with polymer donor PM6, the binary device achieved a high power conversion efficiency(PCE) of 18.54%, with a notable short-circuit current density(J_(sc)) of 27.54 m A cm-2and an excellent fill factor(FF) over 80%,which can be partly ascribed to the balanced charge transport properties in the blend film. After employing D18-Cl as the third component, an enhanced PCE of 18.85% was achieved due to a more obvious fiber network. Impressively, the CH-Tz-based OSC devices show excellent thermal stability and thickness insensitivity. Record-breaking Jscof 28.92 m A cm-2was reached for PM6:D18-Cl:CH-Tz ternary device with a thickness of 560 nm. Besides, CH-Tz shows potential in fabricating multicomponent high-performance organic solar cells, where over 19% efficiency could be realized in the quaternary device. Our work advances the strong influence of electron-deficient central units on molecular photovoltaic properties and guides the design of acceptors for stable and large-thickness organic solar cells.

关键词： organic solar cells non-fullerene acceptor central unit large thickness molecular packing

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Multiscale description of molecular packing and electronic processes in small-molecule organic solar cells

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Chinese Chemical Letters 2016年第8期27卷 1453-1463,1471页

作者： Xing-Xing Shen Guang-Chao Han Yuan-Ping Yi Beijing National Laboratory for molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China

This paper summarizes our recent works on theoretical modelling of molecular packing and electronic processes in small-molecule organic solar cells.Firstly,we used quantum-chemical calculations to illustrate exciton-dissociation and charge-recombination processes at the DTDCTB/C_（60） interface and particularly emphasized the major role of hot charge-transfer states in the exciton-dissociation processes.Then,we systematically analyzed the influence of DTDCTB surfaces with different features on the vacuum vapor deposition growth and packing morphologies of C_（60） via atomistic molecular dynamics simulations,and found that the formation of crystalline fullerene is the result of an integrated impact of stability,landscape,and molecular orientation of the substrate surfaces.Also,we investigated the impact of different film-processing conditions,such as solvent evaporation rates and thermal annealing,on molecular packing configurations in a neat small-molecule donor material,DPP（TBFu）_2,and discussed the correlation between charge mobility and molecular packing via atomistic simulations in combination with electronic-structure calculations and kinetic Monte Carlo simulations.

关键词： molecular packing molecular self-assembly Photo-induced charge transfer Hot charge transfer state Charge transport Organic photovoltaics

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End-capped Thiophene Modulated molecular packing in 2,8-Dibenzothiophene-based Materials:from Face-to-face to Edge-to-face Stacking

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Chinese Journal of Structural Chemistry 2012年第1期31卷 45-50页

作者：李业新陈志 School of Chemistry and Chemical Engineering University of Jinan 250022China

Two new organic crystals of 2,8-bisthienyldibenzothiophene（BTDT） and 2,8-bis-dithienyldibenzothiophene（BDTDT） compounds were successfully obtained.The change of end-capped group from thiophene to dithiophene causes big differences in molecular packing and carrier-transport property.The adjacent molecules of compound BTDT adopt face-to-face π stacking and exhibit two-dimensional interchain interactions.On the contrary,BDTDT molecules are arranged in an edge-to-face motif and show mainly one-dimensional interacting character.The packing mode exerts dramatic effect on the carrier-transport property.The crystal of BTDT belongs to the orthorhombic system,space group P21212 with a = 20.1427（11）,b = 4.6016（3）,c = 8.6340（5） ,V = 800.27（8） 3,Z = 2,Dc = 1.446 g/cm3,F（000） = 360,S = 1.019,the final R = 0.0491 and wR = 0.0960 for 1605 reflections with I 2σ（I）.The crystal of BDTDT belongs to the orthorhombic system,space group P212121 with a = 7.2636（15）,b = 25.359（5）,c = 25.359 ？,V = 4670.9（14）？3,Z = 8,Dc = 1.458 g/cm3,F（000） = 2112,S = 0.880,the final R = 0.0597 and wR = 0.1318 for 8047 reflections with I 2σ（I）.

关键词： dibenzothiophene crystal structure molecular packing organic field-effect transistor

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基于雷洛昔芬的多重刺激响应性单组分室温磷光分子晶体

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Science Bulletin 2024年第9期69卷 1237-1248页

作者：潘智超宋金明张莎莎曾平梅菊曲大辉 Key Laboratory for Advanced Materials Joint International Research Laboratory of Precision Chemistry and Molecular EngineeringFeringa Nobel Prize Scientist Joint Research CenterFrontiers Science Center for Materiobiology and Dynamic ChemistryInstitute of Fine ChemicalsSchool of Chemistry&Molecular EngineeringEast China University of Science&TechnologyShanghai 200237China

Simultaneously achieving room-temperature phosphorescence(RTP) and multiple-stimuli responsiveness in a single-component system is of significance but remains challenging. Crystallization has been recognized to be a workable strategy to fulfill the above task. However, how the molecular packing mode affects the intersystem crossing and RTP lifetime concurrently remains unclear so far. Herein, four economic small-molecular compounds, analogues of the famous drug raloxifene(RALO), are facilely synthesized and further explored as neat single-component and stimuli-responsive RTP emitters via crystallization engineering. Thanks to their simple structures and high ease to crystallize, these raloxifene analogues function as models to clarify the important role of molecular packing in the RTP and stimuliresponsiveness properties. Thorough combination of the single-crystal structure analysis and theoretical calculations clearly manifests that the tight antiparallel molecular packing mode is the key point to their RTP behaviors. Interestingly, harnessing the controllable and reversible phase transitions of the two polymorphs of RALO-OAc driven by mechanical force, solvent vapor, and heat, a single-component multilevel stimuli-responsive platform with tunable emission color is established and further exploited for optical information encryption. This work would shed light on the rational design of multi-stimuli responsive RTP systems based on single-component organics.

关键词： Crystal engineering molecular packing Organic room-temperature phosphorescence(RTP) Polymorph Stimuli-responsiveness

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Subtle Alignment of Organic Semiconductors at the Donor/Acceptor Heterojunction Facilitates the Photoelectric Conversion Process

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Chinese Journal of Polymer Science 2022年第8期40卷 951-959,I0010页

作者： Yu-Xuan Liu Liang Wang Ke Zhou Hong-Bo Wu Xiao-Bo Zhou Zai-Fei Ma Sheng-Wei Guo Wei Ma State Key Laboratory for Mechanical Behavior of Materials Xi’an Jiaotong UniversityXi’an710049China School of Materials Science&Engineering North Minzu UniversityYinchuan750021China Center for Advanced Low-dimension Materials State Key Laboratory for Modification of Chemical Fibers and Polymer MaterialsCollege of Materials Science and EngineeringDonghua UniversityShanghai201620China

The aligned molecular packing structure is vital to the anisotropic charge transport in conjugated polymer and small molecule thin films.However,how this molecular packing motif influences the photoelectric conversion process at the donor/acceptor heterojunction is still mysterious.Herein,we employed a PM6/Y6 bilayer model to investigate the long-range alignment of molecular packing induced photoelectric conversion process.Both PM6 and Y6 layers were properly controlled to exhibit the uniaxially oriented molecular packing compared to their as-cast counterparts,as revealed by the polarized absorption spectra and transmission electron microscopy.After analyzing the photovoltaic performance of bilayer devices,the smaller energy loss,lower energetic disorder,and longer charge carrier lifetime can be observed in the bilayer devices with aligned Y6 molecules,which contribute to a higher power conversion efficiency(PCE)than the as-cast devices.While the molecular packing structure of PM6 layer exhibited negligible influence on the device performance,probably resulting from the intrinsic semicrystalline nature of PM6 molecules.Our results indicate that the alignment of small molecular acceptor at the donor/acceptor interfaces should be a powerful strategy to facilitate the photoelectric conversion process,which will definitely pave the way to highly efficient bulk heterojunction photovoltaic device.

关键词： molecular packing Photoelectric conversion process Planar heterojunction Organic solar cells

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A gated strategy stabilizes room-temperature phosphorescence

聚集体(英文)

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聚集体(英文) 2023年第4期4卷 224-229页

作者： Kaizhi Gu Zhengong Meng Xing Wang Liu Yue Wu Xin Qi Yiran Ren Zhen-Qiang Yu Ben Zhong Tang College of Chemistry and Environmental Engineering Shenzhen UniversityShenzhenChina Institute for Advanced Study Central South UniversityChangshaChina School of Science and Engineering Shenzhen Institute of Aggregate Science and TechnologyThe Chinese University of Hong KongShenzhenChina

Room-temperature phosphorescence(RTP)of purely organic materials is easily quenched with unexpected purposes because the excited triplet state is extremely susceptible to external stimuli.How to stabilize the RTP property of purely organic luminogens is still challenging and considered as the bottleneck in the further advancement of the bottom-up approach.Here,we describe a gated strategy that can effectively harness RTP by employing complexation/dissociation with proton.Due to the order-disorder transition orientation of intermolecular packing,the RTP of organic molecules 2,4,6-tris(4′-bromo-[1,1′-biphenyl]-4-yl)-1,3,5-triazine(Br-TRZ)will easily vanish upon mechanical force.Impressively,by enhancing its intramolec-ular charge transfer effect,the protonated Br-TRZ stubbornly possesses an obvious RTP under external grinding,whatever in the ordered or disordered intermolec-ular arrangement state.Consequently,the“Lock”gate of RTP was achieved in the protonated Br-TRZ molecule.Combined with theoretical calculation analy-sis,the enhanced charge transfer effect can narrow the energy gap singlet-tripletsignificantly,and stabilize the RTP property of triazine derivative sequentially.Fur-thermore,the locked RTP can be tuned via proton and counterions repeatedly and show excellent reversibility.This gated RTP concept provides an effective strategy for stabilizing the RTP emission of purely organic systems.

关键词： gated effect grinding molecular packing protonation room-temperature phosphorescence

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