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Science China Chemistry 2024年第11期67卷 3675-3680页

作者： Yan Zeng Guangchao Han Yuanping Yi Beijing National laboratory for Molecular Sciences CAS Key Laboratory of Organic Solids Institute of Chemistry Chinese Academy of Sciences University of Chinese Academy of Sciences

Molecular doping is essential to improve the electrical conductivity of organic semiconductors for high-performance organic electronic devices. However, the doping efficiency is influenced by several factors, such as the energy levels, energetic fluctuations, dielectric properties, and molecular packing structures of the doped films, and the underlying mechanisms for highefficiency doping are still unclear. Here, through multi-level theoretical simulations on a series of fullerene derivatives, we identify that the energetic fluctuations can play a decisive role in activating charge separation for molecular doping. In particular,the doping efficiency appears to be exponentially increased with the fluctuation of charge polarization energies. Therefore,although the charge mobility is somewhat decreased, the experimental electrical conductivity is improved with the increased energetic fluctuation. Moreover, it has been found that polarization energy fluctuation can be effectively enhanced by simply introducing side chains with greater flexibility into organic semiconductors. This article paves the way towards high-efficiency molecular doping of organic semiconductors.

关键词： doping efficiency polarization energies energetic fluctuations organic semiconductors

Multifunction-oriented high-mobility polymer semiconductors

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National Science Review 2024年第3期11卷 16-19页

作者： Mingliang Zhu Yunlong Guo Yunqi Liu Beijing National laboratory for Molecular Sciences Organic Solids Laboratory Institute of Chemistry Chinese Academy of Sciences School of Chemical Sciences University of Chinese Academy of Sciences

The discovery of conductive polyacetylene has initiated interdisciplinary research into condensed matter physics and synthetic chemistry in organic electronics. Unlike their inorganic and small-molecule counterparts, polymer semiconductors possess the inherent advantages of facile solution processing,large-area manufacturing, excellent mechanical strength and intrinsic flexibility.

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Synthesis and Modulation of Low-Dimensional Transition Metal Chalcogenide Materials via Atomic Substitution

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Nano-Micro Letters 2024年第9期16卷 49-94页

作者： Xuan Wang Akang Chen XinLei Wu Jiatao Zhang Jichen Dong Leining Zhang key laboratory of Cluster Science Ministry of Education of ChinaBeijing Key Laboratory of Photoelectronic and Electrophonic Conversion MaterialsSchool of Chemistry and Chemical EngineeringBeijing Institute of TechnologyBeijing 100081People’s Republic of China Beijing National laboratory for Molecular Sciences Key Laboratory of Organic SolidsInstitute of Chemistry Chinese Academy of SciencesBeijing 100190People’s Republic of China

In recent years,low-dimensional transition metal chalcogenide(TMC)materials have garnered growing research attention due to their superior electronic,optical,and catalytic properties compared to their bulk *** controllable synthesis and manipulation of these materials are crucial for tailoring their properties and unlocking their full potential in various *** this context,the atomic substitution method has emerged as a favorable *** involves the replacement of specific atoms within TMC structures with other elements and possesses the capability to regulate the compositions finely,crystal structures,and inherent properties of the resulting *** this review,we present a comprehensive overview on various strategies of atomic substitution employed in the synthesis of zero-dimensional,one-dimensional and two-dimensional TMC *** effects of substituting elements,substitution ratios,and substitution positions on the structures and morphologies of resulting material are *** enhanced electrocatalytic performance and photovoltaic properties of the obtained materials are also provided,emphasizing the role of atomic substitution in achieving these ***,challenges and future prospects in the field of atomic substitution for fabricating low-dimensional TMC materials are summarized.

关键词： Transition metal chalcogenides Atomic substitution Ion exchange Low-dimensional materials Controllable synthesis

Advances in theoretical calculations of organic thermoelectric materials

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Chinese Chemical Letters 2024年第8期35卷 112-127页

作者： Shaohua Zhang Liyao Liu Yingqiao Ma Chong-an Di Beijing National laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049China

organic thermoelectric(OTE)materials and devices have garnered significant attention in the past decade for flexible and wearable *** to the numerous combinations of different backbones,side chains,and functional groups for polymer molecules,further efficient developments of high perfor-mance OTEs rely on reverse and rational molecular design as well as fundamental understanding to the structure-property relationship,which both require precise theoretical ***,many theo-retical efforts and progresses have been made to predict TE properties and develop high performance OTE ***,we present first the general methods and principles for OTE theoretical ***,the latest theoretical advances regarding the effects of molecular design,chemical dop-ing,ambipolar charge transport etc.,to TE conversion are carefully *** theoretical advances not only significantly deepen the fundamental understanding of OTEs,but also provide precise guidance to the molecular design of OTE ***,we propose several perspectives for future theoretical investigations of OTEs.

关键词： organic thermoelectricity Theoretical study organic semiconductor Structure-property relation Single-molecular device

Large-area flexible organic photovoltaic modules

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Science China Chemistry 2024年第10期67卷 3189-3190页

作者： Yongfang Li Beijing National laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China laboratory of Advanced Optoelectronic Materials Suzhou Key Laboratory of Novel Semiconductor-optoelectronics Materials and DevicesCollege of ChemistryChemical Engineering and Materials ScienceSoochow UniversitySuzhou 215123China

organic solar cells(OSCs)have the advantages of light weight and excellent mechanical stability[1].The OSCs can be an ideal candidate as portable and wearable energy sources to power portable electronics,internet of things,***,power conversion efficiency(PCE)of the small-area OSCs have reached around 20%[2].This makes the community more confident about this technology moving into practical applications.

关键词： portable internet stability

Electric-Induced Cycloelimination for Simulating Structural Plasticity in organic Nociceptors

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CCS Chemistry 2024年第6期6卷 1466-1476页

作者： Zhiheng Zhu Kai Liu Haojie Huang Yangshuang Bian Mingcong Qin Chengyu Wang Wei Wen Mingliang Zhu Wenkang Shi Yanwei Liu Zhiyuan Zhao Huijuan Yan Hanlin Wang Yunqi Liu Yunlong Guo Beijing National laboratory for Molecular Sciences Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190 University of Chinese Academy of Sciences Beijing 100190

Continuous lifelong acquisition,updating,and finetuning of knowledge and skills is of crucial significance for the survival of ***,current neuromorphic devices exhibit obvious catastrophic forgetting when restimulated by new *** remains a challenge for neuromorphic devices and artificial intelligence to achieve continuous ***,we propose an electric-induced cycloelimination strategy to realize an organic transistor nociceptor that can simulate synaptic and structural *** system benefits from the ring-opening characteristics of cross-linked poly(vinyl cinnamate)under a strong pulse voltage,during which new energy-level trap states are *** prepared organic transistor nociceptors exhibit both structural and synaptic *** simulate the characteristics of human nociceptors,including threshold,relaxation,sensitization,and maladaptation *** the first time,we have simulated and explored the structural plasticity behavior in organisms based on electronic *** remarkably,the transistor nociceptors realize the reinput of information without forgetting the initial informa *** strategy developed for the preparation of organic transistor nociceptors provides insights for addressing the catastrophic forgetting in the lifelong learning of intelligent neuromorphic devices.

关键词： electric-induced cycloelimination structural plasticity organic nociceptors organic transistors metaplasticity

Asymmetric side-chain engineering of organic semiconductor for ultrasensitive gas sensing

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Chinese Chemical Letters 2024年第3期35卷 428-433页

作者： Xiaoying Ma Xiaojuan Dai Lanyi Xiang Jiajun Chang Danfeng Zhi Haozhen Zhao Zhenjie Ni Ye Zou Xike Gao Fengjiao Zhang School of Chemical Sciences University of Chinese Academy of SciencesBeijing 100049China laboratory of organic solids Institute of ChemistryChinese Academy of SciencesBeijing 100190China key laboratory of Synthetic and Self-Assembly Chemistry for organic Functional Molecules Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghai 200032China Binzhou Institute of Technology Binzhou 256606China

Molecular structure of organic semiconductor plays a critical role in determining the performance and functionality of organic electronic devices,by optimizing the electrical,optical and physicochemical *** alkyl chains are fundamental units in tailering the solubility and assemblability,among which the asymmetric properties have been reported as key element for controlling the packing motifs and intrinsic charge ***,we expanded the scope of molecular asymmetry dependent sensing features based on a new series of naphthalene diimides(NDI)-based derivatives substituted with a same branching alkyl chain but various linear-shaped alkyl chains(Cn-).A clear molecular stacking change,from head-to-head bilayer to head-to-tail monolayer packing model,is observed based on the features of anisotropic molecular interactions with the change in the chain *** importantly,a unique LUMO level shift of 0.17 eV is validated for NDI-PhC4,providing a record sensitivity up to 150%to 0.01 ppb ammonia,due to the desired molecular reactivity and device amplification *** results indicate that asymmetric side-chain engineering opens a route for breath healthcare.

关键词： organic thin film transistor Asymmetric side chain Gas sensing Molecular stacking Energy level manipulating

Denitration of Nitroarenes Under Ambient Physiological Conditions Catalyzed by Graphdiyne-Supported Palladium

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CCS Chemistry 2024年第3期6卷 641-651页

作者： Endong Zhang Yanyan Chen Fengting Lv Zicheng Zuo Feng He Yongjun Li Yiming Huang Yuliang Li Shu Wang Beijing National laboratory for Molecular Sciences Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190 College of Chemistry University of Chinese Academy of SciencesBeijing 100049

The direct cleavage of C–NO_(2)bonds for reductive denitration of nitroarenes remains a challenging transformation in synthetic organic ***,we report a biocompatible palladium-deposited graphdiyne nanocatalyst(Pd@GDY/DSPE-PEG)that can catalyze reductive denitration of nitroarenes under ambient physiological *** studies support this transformation via the oxidative addition of nitroarenes with Pd(0)and subsequent ligand exchange to form arylpalladium *** one-step reductive denitration via Pd@GDY/DSPE-PEG successfully facilitates the repair of the nitrated proteins arising from endogenic ONOO−and restores their physiological function,including blocking the apoptosis pathway in living ***,Pd@GDY/DSPE-PEG was further successfully applied for catalytic denitration to reduce the level of 3-nitrotyrosine residues of proteins located in the mouse brain hippocampus in *** study provides an ideal strategy for designing highly active enzymatic mimicking synthetic catalysts for the regulation of the nitrated protein level and the detoxification of nitrative damage of living cells and tissues.

关键词： 3-nitrotyrosine artificial nanaocatalysts reductive denitration palladium-deposited graphdiyne repairing nitrated protein

Theoretical screening of cooperative N-bridged dual-atom sites for efficient electrocatalytic nitrogen reduction with remolding insight

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Nano Research 2024年第4期17卷 3413-3422页

作者： Huimei Chen Yan Yang Chi Jiao Zhiwen Zhuo Junjie Mao Yan Liu key laboratory of Functional Molecular solids Ministry of EducationCollege of Chemistry and Materials ScienceAnhui Normal UniversityWuhu 241002China

The electrocatalytic nitrogen reduction reaction(e-NRR)is a promising alternative method for the Haber–Bosch ***,it still faces many challenges in searching for high activity,stability,and selectivity catalysts and ascertaining the catalytic mechanism with complete ***,a series of graphene-based N-bridged dual-atom catalysts(M1-N-M2/NC)are systematically investigated via first-principle calculation and a high-throughput screening *** result unveils that N_(2) adsorption on M1-N-M2/NC in bridge-on adsorption mode can effectively break the scaling relationship on single-atom catalysts(SACs).Moreover,V-N-Ru/NC and V-N-Os/NC are systematically screened out as promising e-NRR catalysts,with extremely low limiting potentials of-0.20 and-0.18 V,***,the adsorption site competition between*N_(2) and*H,as well as the competitive twin reactions of hydrogen evolution reaction(HER)on intermediates(N_(n)H_(m))during the e-NRR process,is systematically evaluated to form a remodeling insight for the reactions in mechanism,and the e-NRR of new proposed dual-atom catalysts(DACs)is strategically optimized for its high-efficiency performance potential via our remolding insight in e-NRR *** work provides new ideas and insights for the design and mechanism of e-NRR catalysts and an effective strategy for rapidly screening highly efficient e-NRR catalysts.

关键词： nitrogen reduction dual-atom catalysts high-throughput screening hydrogen evolution reaction density functional theory calculations

Synthetic Strategies of Carbon Nanobelts and Beyond

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Chemical Research in Chinese Universities 2024年第4期40卷 627-631页

作者： LI Yanbang SHANG Wansong REN Yu ZHANG Xi-Sha LI Cheng ZHANG Guanxin ZHANG Deqing Beijing National laboratory for Molecular Science CAS Key Laboratory for Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing100190P.R.China University of Chinese Academy of Sciences Beijing100049P.R.China

Carbon nanobelts(CNBs)with aesthetically appealing molecular structures and outstanding physical properties have attracted more and more attentions from the scientific community due to their potential applications in synthetic materials,host-guest chemistry,optoelectronics,and so *** synthesis of CNBs at different stages was overviewed and some representative breakthroughs and advances in synthetic strategies were highlighted and *** key issue for the synthesis of CNBs is how to construct curved structures with high strain *** not only proposed a few unconventional CNBs as the promising target molecules,but also pointed out the bottom-up synthesis of conjugated tubular segments of carbon nanotubes sharing similar properties as carbon nanotubes is the next focus in this emerging area.

关键词： Carbon nanobelt Strain energy Carbon nanoring Single-walled carbon nanotube Bottom-up synthesis