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Chinese Chemical Letters 2020年第3期31卷 797-800页

作者： Xiaoyi Ma Yuanping Yi 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 100190China University of Chinese Academy Sciences Beijing 100049China

Electronic polarization has an important impact on the site energies of charge carriers that play a key role in determining the charge transport in organic semiconductors.Dipolar molecules have strong intermolecular interactions and widespread applications in organic optoelectronics.Howeve r,compared with nonpolar organic semiconductors,electronic polarization for dipolar systems has been rarely studied.Here,taking 1,2,3,4-tetrafluoro-6,7-dimethylnaphthalene as representative,we have calculated the electronic polarization energies of dipolar organic molecular crystals by means of a polarizable forcefield method.Surprisingly,our results point to that the polarization energies for this dipolar system are similar to those of nonpolar systems.In addition,theπ-πstack contributes only about 30%~40%to the total polarization energy,thus the polarization effects along the three dimensions should be treated equally even for the one-dimensional stacking crystals.

关键词： Electronic polarization Dipolar Organic semiconductors Charge transport Polarizable force field

Impact of alkyl chain branching positions on molecular packing and electron transport of dimeric perylenediimide derivatives

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Journal of Energy Chemistry 2019年第8期28卷 138-143,I0006页

作者： Yuan Guo Guangchao Han Yuanping Yi 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 SciencesBeijing 100190 China University of Chinese Academy Sciences Beijing 100049 China

Side chains play a critical role in tuning intermolecular interaction and charge transport in organic semiconductors. Here, we have systematically investigated the impact of branching positions of the alkyl side chains on the molecular packing and electron transport properties of a series of bay-linked dimeric perylenediimide(PDI) derivatives by atomistic molecular dynamics simulations in combination with charge transfer rate theory and kinetic Monte Carlo simulations. The results show that despite of different branching positions of the alkyl chains,π–π stacking is effectively inhibited for all the dimeric PDI derivatives. As the branching position moves away from the PDI backbone, the appearance of the alkyl atoms around the PDI backbone will first decrease and then increase. Correspondingly, the short contacts between the PDI moieties are first enhanced and then reduced. In particular, when the branching position is at the third carbon atom, the intermolecular connectivity becomes the most effective and the electron mobility is significantly increased by 2 times.

关键词： Molecular packing Electron mobility Branching position Perylenediimide

Y6 and its derivatives: molecular design and physical mechanism

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National Science Review 2021年第8期8卷 9-11页

作者： Qingya Wei Jun Yuan Yuanping Yi Chunfeng Zhang yingping Zou College of Chemistry and Chemical Engineering Central South University Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids Institute of ChemistryChinese Academy of Sciences National Laboratory of Solid State Microstructures School of Physics and Collaborative Innovation Center for Advanced Microstructures Nanjing University

Non-fullerene-acceptor(NFA) materials in the bulk heterojunction(BHJ) play an important role in high-performance organic solar cells(OSCs). Recently,Y-series acceptors with an A-DA D-A structure have been a research hotspot and advanced device efficiency to 15%–18%. This perspective will focus on the discovery of Y6 and its derivatives as well as the intrinsic physical mechanism of Y-series-based devices, which provides a guideline for future molecular design.

关键词： SOLAR-CELLS ACCEPTOR

Electronic, optical, and charge transport properties of A-π-A electron acceptors for organic solar cells: Impact of anti-aromatic π structures

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Chinese Chemical Letters 2019年第1期30卷 211-216页

作者： Yan Zeng Ruihong Duan Yuan Guo Guangchao Han Qingxu Li Yuanping Yi School of Science Chongqing University of Posts and Telecommunications CAS Key Laboratory of Organic Solids CAS Research/Education Center for Excellence in Molecular Sciences Institute of Chemistry Chinese Academy of Sciences

Organic solar cells based on acceptor-p-acceptor(A-π-A) electron acceptors have attracted intensive attention due to their increasing and record power conversion efficiencies. To date, almost all of the reported A-π-A electron acceptors are based on aromatic p structures. Here, we have investigated the impact of anti-aromatization of the p-bridges on the optoelectronic properties of A-π-A electron acceptors by(time-dependent) density functional theory. Our calculations show that besides the frontier molecular orbitals corresponding to the aromatic p-bridge based acceptors("aromatic" acceptors),additional and unique occupied and unoccupied frontier orbitals are found for the acceptors based on the anti-aromatic p-bridges("anti-aromatic" acceptors). Moreover, by tuning isomeric structures of the p-bridges(e.g., fusion orientations or linking positions of thiophene moieties), the optical excitation energies for the transition between the additional occupied and unoccupied levels turn to be close to or substantially lower with respect to those for the transition between the "aromatic" frontier orbitals. The optical absorption of the "anti-aromatic" acceptors is thus either stronger or broader than the "aromatic"acceptors. Finally, the reorganization energies for electron transport are tunable and dependent on the p-bridge structures. These results indicate a great potential of "anti-aromatic" electron acceptors in organic photovoltaics.

关键词： A-π-A electron acceptor Anti-aromatic structure Strong absorption Reorganization energy Organic solar cells

Electronic Polarization in an Organic π-π Stacking Crystal

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Electronic Polarization in an Organic π-π Stacking Crystal

Heteroatom substitution-induced asymmetric A–D–A type non-fullerene acceptor for efficient organic solar cells

第十三届全国量子化学会议

作者： Xiaoyi Ma Yuanping Yi Key Laboratory of Organic solids Institute of ChemistryChinese Academy of Sciences

＜正＞Electronic polarization effect is of fundamental importance in the performance improvement of OPV,OLED and so forth. This effect can participate in multiple processes of organic photoelectric functional materials and organic charge transfer materials. To explore the distinction of the magnitude of the polarization energies, particularly at pi-pi packing direction, we selected organic molecular crystal TFDMN （1,2,3,4-Tetrafluoro-6,7-dimethylnaphthalene） to calculate the polarization energies.The crystal stacks anti-parallelly along pi-pi packing direction. In order to study whether it exists a

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Journal of Energy Chemistry 2020年第1期29卷 144-150,I0006页

作者： Chao Lia Jiali Song Yunhao Cai Guangchao Han Wenyu Zheng Yuanping Yi Hwa Sook Ryu Han Young Woo Yanming Sun School of Chemistry Beihang UniversityBeijing 100191China Beijing National Laboratory for Molecular Science Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China Department of Chemistry College of ScienceKorea UniversitySeoul 136-713Republic of Korea

Research on asymmetric A–D–A structured non-fullerene acceptors has lagged far behind the development of symmetric counterpart.In this contribution,by simply replacing one sulfur atom in indacenodithiophene unit with a selenium atom,an asymmetric building block Se PT and a corresponding asymmetric non-fullerene acceptor Se PT-IN have been developed.Asymmetric Se PT-IN achieved a high efficiency of 10.20% in organic solar cells when blended with PBT1-C,much higher than that of symmetric TPT-IN counterpart(8.91%).Our results demonstrated an effective heteroatom substitution strategy to develop asymmetric A–D–A structured non-fullerene acceptors.

关键词： Asymmetric non-fullerene acceptors Heteroatom substitution Organic solar cells Power conversion efficiency

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社保缴费负担与企业脱实向虚

武汉大学学报（哲学社会科学版） 2022年第2期75卷 150-163页

作者：陈祎鲁元平湖北经济学院财政与公共管理学院湖北武汉430205 中南财经政法大学财政税务学院教育部“收入分配与现代财政学科创新引智基地” 湖北武汉430073

脱实向虚是当前阶段我国经济最突出的结构性矛盾之一,其中,企业沉重的社保缴费负担是导致实体企业加速脱实向虚的重要原因。利用上市公司2007-2017年的数据研究社保缴费对企业脱实向虚的影响,可发现:社保缴费对企业的金融投资利润占比... 详细信息

脱实向虚是当前阶段我国经济最突出的结构性矛盾之一,其中,企业沉重的社保缴费负担是导致实体企业加速脱实向虚的重要原因。利用上市公司2007-2017年的数据研究社保缴费对企业脱实向虚的影响,可发现:社保缴费对企业的金融投资利润占比具有显著正向影响,表明社保缴费压力加重了企业脱实向虚程度。研究还发现,社保缴费会显著降低企业的实体投资收益率,但对企业金融投资的收益率影响不大,社保缴费加重企业脱实向虚的效应在实体投资收益率低、金融投资收益率高的企业中更大。同时,社保缴费显著减少了企业当期现金流,社保缴费加重企业脱实向虚的效应在现金流不充裕的企业中更大。最后,企业主要通过增加持有交易类金融资产和投资性房地产来增加脱实向虚程度。分析企业脱实向虚的成因,可以为治理当前中国企业脱实向虚现象提供新思路。

关键词：社保缴费脱实向虚企业金融化

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 applications.However,the design and synthesis of stable NIR-II absorbing organic dyes are very challenging and constantly defy our synthetic ability.In this work,we have successfully synthesized a series of soluble and stable fused thienoisoindigo(nThIID)ribbons.The absorption maximum(λ_(max))of the ribbons increases from 644 nm of 1ThIID to 1252 nm of 6ThIID.Importantly,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)atλmax.These 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...

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

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

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