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CCS Chemistry 2021年第10期3卷 37-49页

作者： Hao Liu Runnan Yu yiming Bai Yan Zeng yuanping yi Jun Lin Jianhui Hou Zhan’ao Tan State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power UniversityBeijing 102206 Beijing Advanced Innovation Center for Soft Matter Science and Engineering State Key Laboratory of Organic–Inorganic CompositesBeijing University of Chemical TechnologyBeijing 100029 Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190

An electron collection layer(ECL)between a photoactive overlay and an electrode plays a crucial role in optimizing the light field and charge extraction in bulk-heterojunction(BHJ)polymer solar cells(PSCs).However,the typical thickness of the photoactive layer is thinner than its optical path lengths,limiting further improvement of light absorption and device performance.

关键词： metal chelates polymer solar cells hafni-um acetylacetone scattering center optimizing light field

Enhanced charge transport in 2D inorganic molecular crystals constructed with charge-delocalized molecules

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InfoMat 2024年第7期6卷 90-101页

作者： Jie Wu Yan Zeng Xin Feng yiran Ma Pengyu Li Chunlei Li Teng Liu Shenghong Liu yinghe Zhao Huiqiao Li Lang Jiang yuanping yi Tianyou Zhai State Key Laboratory of Materials Processing and Die&Mould Technology School of Materials Science and EngineeringHuazhong University of Science and TechnologyWuhanthe People's Republic of China Hubei Yangtze Memory Laboratories Wuhanthe People's Republic of China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of Chemistry Chinese Academy of SciencesBeijingthe People's Republic of China

Outstanding charge transport in molecular crystals is of great importance in modern electronics and *** widely adopted strategies to enhance charge transport,such as restraining intermolecular vibration,are mostly limited to organic molecules,which are nearly inoperative in 2D inor-ganic molecular crystals *** this contribution,charge transport in 2D inorganic molecular crystals is improved by integrating charge-delocalized Se8 rings as building blocks,where the delocalized electrons on Se8 rings lift the intermolecular orbitals overlap,offering efficient charge transfer ***,α-Se flakes composed of charge-delocalized Se8 rings possess small exciton binding *** from these,α-Se flake exhibits excellent photodetection performance with an ultrafast response rate(�5μs)and a high detectivity of 1.08�1011 *** findings contribute to a deeper under-standing of the charge transport of 2D inorganic molecular crystals composed of electron-delocalized inorganic molecules and pave the way for their poten-tial application in optoelectronics.

关键词： charge transport delocalized inorganic molecular crystals two-dimensional

Achieving 16.68% efficiency ternary as-cast organic solar cells

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Science China Chemistry 2021年第4期64卷 581-589页

作者： Ruijie Ma Yang Tao Yuzhong Chen Tao Liu Zhenghui Luo Yuan Guo yiqun Xiao Jin Fang Guangye Zhang Xiaojun Li Xia Guo yuanping yi Maojie Zhang Xinhui Lu Yongfang Li He Yan Department of Chemistry and Hong Kong Branch of Chinese National Engineering Research Center for Tissue Restoration&Reconstruction Hong Kong University of Science and TechnologyClear Water BayKowloonHong KongChina College of New Materials and New Energies Shenzhen Technology UniversityShenzhen 518118China School of Light Industry and Engineering Qilu University of Technology(Shandong Academy of Sciences)Jinan 250353China Department of Physics Chinese University of Hong KongNew TerritoriesHong KongChina Laboratory of Advanced Optoelectronic Materials College of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China Institute of Polymer Optoelectronic Materials and Devices State Key Laboratory of Luminescent Materials and DevicesSouth China University of TechnologyGuangzhou 510640China Beijing National Laboratory for Molecular Science Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China Hong Kong University of Science and Technology-Shenzhen Research Institute Shenzhen 518057China eFlexPV Limited Flat/RM B12/FHang Seng Causeway Bay BLDGCauseway BayHong KongChina Centre for Mechanical Technology and Automation Department of Mechanical EngineeringUniversity of AveiroAveiroPortugal

State-of-the-art organic solar cells(OSCs)often require the use of high-boiling point additive or post-treatment such as temperature annealing and solvent vapor annealing to achieve the best ***,additives are not desirable in largescale industrial printing process,while post-treatment also increases the production *** this article,we report highly efficient ternary OSCs based on PM6:BTP-Cl Br1:BTP-2O-4Cl-C12(weight ratio=1:1:0.2),with 16.68%power conversion efficiency(PCE)for as-cast device,relatively close to its annealed counterpart(17.19%).Apart from obvious energy tuning effect and complementary absorption spectra,the improved PCE of ternary device is mainly attributed to improved morphological properties including the more favorable materials miscibility,crystallinity,domain size and vertical phase separation,which endorse suppressed *** result of this work provides understanding and guidance for high-performance as-cast OSCs through the ternary strategy.

关键词： organic solar cells as-cast ternary morphology high-performance

Fusing Thienoisoindigo to the Conjugated Ribbons with Strong Absorption in the Second Near-Infrared Window

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CCS Chemistry 2022年第11期4卷 3497-3504页

作者： Yu Jiang Yaogang Zhang Yunfeng Deng Shaoqiang Dong Bo Li yuanping yi Zebing Zeng Hanjiao Chen Hao Luo Yanhou Geng Joint School of National University of Singapore Tianjin UniversityInternational Campus of Tianjin UniversityBinhai New CityFuzhou 350207 School of Materials Science and Engineering Tianjin Key Laboratory of Molecular Optoelectronic ScienceTianjin UniversityTianjin 300072 Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsCAS Research/Education Center for Excellence in Molecular SciencesInstitute of ChemistryChinese Academy of SciencesBeijing 100190 Institute ofMolecular Aggregation Science Tianjin UniversityTianjin 300072 State Key Laboratory of Chemo/Biosensing and Chemometrics College of Chemistry and Chemical EngineeringHunan UniversityChangsha 410082 Analytical&Testing Center Sichuan UniversityChengdu 610064 School of Optoelectronic Science and Engineering University of Electronic Science and Technology of China(UESTC)Chengdu 610054

Organic dyes with strong absorption in the second near-infrared(NIR-II)window(1000-1700 nm)have multiple ***,the design and synthesis of stable NIR-II absorbing organic dyes are very challenging and constantly defy our synthetic *** this work,we have successfully synthesized a series of soluble and stable fused thienoisoindigo(nThIID)*** absorption maximum(λ_(max))of the ribbons increases from 644 nm of 1ThIID to 1252 nm of ***,nThIIDs with n≥4 all display strong absorption in the NIR-II window with molar extinction coefficients(ε_(max))greater than 105 L mol^(−1)cm^(−1)atλ*** molecules are promising photothermal conversion dyes with photothermal conversion efficiencies of ca.60%under 1064 nm laser irradiation.

关键词： organic dyes second near-infrared window low bandgap thienoisoindigo conjugated molecules

Optoelectronic Properties of Anti-aromatic and Aromatic Materials for Organic Photovoltaics

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Optoelectronic Properties of Anti-aromatic and Aromatic Mate...

第十三届全国量子化学会议

作者： Yan Zeng Qingxu Li yuanping yi School of Science Chongqing University of Posts and Telecommunications Key Laboratory of Organic solids Beijing National Laboratory for Molecular Sciences (BNLMS)Institute of ChemistryChinese Academy of Sciences

To date, the conjugated backbones of photoactive materials for organic solar cells are almost all based on aromatic moieties. In sharp contrast,the researches about organic photovoltaic materials comprising of anti-aromatic unit are nearly untouched. Here, to assess the potential of anti-aromatic materials as photoact ive materials for organic photovoltaics, we have designed a series of A-π-A molecules with different anti-aromatic π-units and electron withdrawing terminal groups and calculated the optoelectronic properties by time-dependent density functional theory at the tuned wB97X/6-31g** level. The anti-aromatic compounds show very similar UV-vis absorption spectra as those of the corresponding aromatic derivatives. However, the main absorption peaks of aromatic molecules arise from the S→S transition while the peaks are from the S→ S/S transition for the anti-aromatic molecules. In addition, the two types of materials exhibit different localization characters in the frontier molecular orbitals. These differences may lead to significant influence on the photovoltaic properties.

关键词： anti-aromatic derivatives organic photovoltaics electronic structures

Dark 2Ag State as Pathway for Intramolecular Singlet Fission: a DMRG Study

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Dark 2Ag State as Pathway for Intramolecular Singlet Fission...

第十三届全国量子化学会议

作者： Shuai Zhigang Ren Jiajun yuanping yi Department of Chemistry Tsinghua University Institute of Chemistry Chinese Academy of Sciences

The fact that the double-excitation（dark 2Ag state） lies below single excitation（1Bu） discovered experimentally by Kohler [1] had been a long-standing puzzle in quantum chemistry solved by Karplus et al [2] by considering electron correlation at the configuration interaction level. Nevertheless, targetting such 2Ag state for large molecule becomes intractable because of the multireference difficulty for the dark state. Density matrix renormalization group theory has been shown to be nearly exact for conjugated linear chain, even for the low-lying excited states [3] which was the very first application of DMRG in quantum chemistry. Very recently, intramolecular singlet fission（i SF） phenomena has been discovered by Busby et al. for a donor-acceptor copolymer [4]. Regarding the role of the dark 2Ag state, two conflicting mechanisms have been proposed:（i） pros mechanism: the dark state 2Ag symmetry broken which led to direct photoabsorption followed by splitting into two triplet states [5], nanmely 2Ag＜1Bu is essential;（ii） cons mechanism: then the dark 2Ag state serves as a deactivation pathway, detrimental for iSF [6], namely, 2Ag＞1Bu is required for iSF. We here propose another mechanism. Through DMRG computation and spin correlation function analysis, we conclude that（i） 2Ag is of intrinsically TT character and（ii） it serves as an active pathway for iSF instead of deactivation;（iii） and according to this model, the much lower i SF quantum yield for oligonmer is due to the larger non-adiabatic coupling between 2Ag and 1Ag than in polymer.

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Exciton Decay in A-pi-A Non-fullerene Electron Acceptors for Organic Photovoltaics

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Exciton Decay in A-pi-A Non-fullerene Electron Acceptors for...

第十三届全国量子化学会议

作者： Ruihong Duan Guangchao Han yuanping yi Institute of Chemistry Chinese Academy of Sciences

Non-fullerene small molecule acceptors have been developing rapidly recent years. Here, we focus on a promising class of non-fullerene acceptors(NFAs), which are constituted by aromatic fused rings with discrete separation of electron rich and poor sections.[1-3] These fullerene-free acceptors have strong and tunable absorption in visible light region. The planar backbone structure would l ead to strong aggregation and finally the large phase separations in bulk heterojunction(BHJ) solar cell. Alkyl substituents out of the backbone plane are generally induced to restrict the molecule aggregation. However, we are interested in the planarity of the backbone. We choose 7 acceptors and optimized the ground state(S) and the first excited state(S) geometries. It shows that the molecules with almost complete backbone plane have small geometry difference between S and S, small reorganization energy, and small stokes’ shift. These characteristics restrict the internal conversion process from S to S and increase the lifetime of S state. For the decay of exciton to ground state competes with energy transfer, the longer lifetime means the longer path the exciton can transfer.

关键词： organic solar cell non-fullerene acceptor lifetime backbone planarity

Sulfur vs. tellurium: the heteroatom effects on the nonfullerene acceptors

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Science China Chemistry 2019年第7期62卷 897-903页

作者： Lei Yang Linqing Qin Yunxiao Xu Huotian Zhang Lei Lv Kepeng Chen Xinyu Sui Yangguang Zhong Yuan Guo Feng Gao Jianzhang Zhao Yuhao Li Xinfeng Liu yuanping yi Xinhui Lu Aidong Peng Hui Huang College of Materials Science and Optoelectronic Technology Center of Materials Science and Optoelectronics Engineering CAS Center for Excellence in Topological Quantum Computation CAS Key Laboratory of Vacuum Physic University of Chinese Academy of Sciences Beijing 101408 China Department of Chemical Engineering Imperial College London London SW7 24Z United Kingdom Biomolecular and Organic Electronics Department of Physics Chemistry and Biology (IFM) Linkoping University Linkuping SE-58183 Sweden Division of Nanophotonics CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in Nanoscience National Center for Nanoscience and Technology Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China State Key Laboratory of Fine Chemicals School of Chemical Engineering Dalian University of Technology Dalian 116024 China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China Department of Physics The Chinese University of Hong Kong Shatin NT 999077 Hong Kong China

The effect of chalcogen heteroatom variation on donor materials has been systematically investigated. However, this effect on acceptors has rarely been explored. Herein, nonfullerene acceptors BFPSP and BFPTP were reported by simply changing the chalcogen atoms from S to Te. The differences between BFPSP and BFPTP in light absorption, energy levels, excited-state lifetimes, energy loss, charge mobilities, morphology, and photovoltaic properties were systematically investigated to understand the heteroatom effects. More importantly, the electroluminescence spectra, external quantum efficiency of photovoltaics and TDDFTcalculations revealed that the triplet excited state(T1) in energy of BFPTP equals to the charge transfer(CT) state in PBDBT:BFPTP, which allows T1 excitons, generated by intersystem crossing, to split into free charges to contribute to the *** contribution provides a strategy for tuning the photophysical properties of nonfullerene acceptors and designing high performance triplet materials for OSCs.

关键词： heteroatom effects triplet state tellurophene nonfullerene acceptor organic solar cells

Theoretical predictions Ultra-small Effective Mass Donor-Acceptor Copolymer from Super-exchange Perspective

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Theoretical predictions Ultra-small Effective Mass Donor-Acc...

中国化学会第30届学术年会

作者： Changli cheng Hua Geng yuanping yi Zhigang Shuai Department of Chemistry Tsinghua University Institut of Chemistry Chinese Academy of Sciences

We have systematically studied the super-exchange coupling for a series of donor-acceptor polymers based on Density Functional *** found that long-range super-exchange mechamsm make donor-acceptor copolymer with ultra-small effective *** novel understanding enable us predict and design a variety of polymer semiconductor with high charge mobility.

关键词： Donor-Acceptor Copolymer Super-exchange mechanism

Charge Transport in Mixed-Stack Crystals: Super-exchange Coupling and Non-local Electron-Phonon Couplings Beyond Γ-point

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Charge Transport in Mixed-Stack Crystals: Super-exchange Cou...

中国化学会第30届学术年会-第十八分会：电子结构理论方法的发展与应用

作者： Lingyun Zhu Hua Geng yuanping yi Zhixiang Wei CAS Key Laboratory of Nanosystem and Hierarchircal Fabrication National Center for Nanoscience and Technology Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of Sciences

We have used density functional theory calculations,molecular dynamics and kinetic Monte-Carlo simulations to study charge transport parameters of unipolar transport of CBTBT-FTCNQ crystal and ambipolar transport of D...

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