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The critical role of energetic fluctuations in charge separation for efficient molecular doping of organic semiconductors

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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

Selective core-shell doping enabling high performance 4.6 V-LiCoO2

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Journal of Energy Chemistry 2024年第8期95卷 684-693页

作者： Yueming Xia Jianrui Feng Jinhui Li Yan Li Zhengfeng Zhang Xiaoqi Wang Jianli Shao Manling Sui Pengfei Yan Beijing Key Laboratory of Microstructure and Property of solids College of Materials Science & Engineering Beijing University of Technology Petro China Research institute of Petroleum Exploration & Development State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology

Constructing robust surface and bulk structure is the prerequisite for realizing high performance high voltage LiCoO2（LCO）.Herein,we manage to synthesize a surface Mg-doping and bulk Al-doping coreshell structured LCO,which demonstrates excellent cycling ***-cell shows 94.2% capacity retention after 100 cycles at 3.0-4.6 V（***/Li+） cycling,and no capacity decay after 300 cycles for fullcell test（3.0-4.55 V）.Based on comprehensive microanalysis and theoretical calculations,the degradation mechanisms and doping effects are systematically *** the undoped LCO,high voltage cycling induces severe interfacial and bulk degradations,where cracks,stripe defects,fatigue H2 phase,and spinel phase are identified in grain *** the doped LCO,Mg-doped surface shell can suppress the interfacial degradations,which not only stabilizes the surface structure by forming a thin rock-salt layer but also significantly improves the electronic conductivity,thus enabling superior rate *** Al-doping can suppress the lattice "breathing" effect and the detrimental H3 to H1-3 phase transition,which minimizes the internal strain and defects growth,maintaining the layered structure after prolonged *** theoretical calculations,this work deepens our understanding of the doping effects of Mg and Al,which is valuable in guiding the future material design of high voltage LCO.

关键词： Doping effect Electron microscopy Failure mechanism High-voltage LiCoO2 Lithium-ion battery

Early-stage latent thermal failure of single-crystal Ni-rich layered cathode

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Journal of Energy Chemistry 2024年第9期96卷 578-587页

作者： Xiao Han Ruoyu Xu Yan Li Yang Ding Manchen Zhang Bo Wang Xiaoxing Ke Manling Sui Pengfei Yan Beijing Key Laboratory of Microstructure and Property of solids Faculty of Materials and ManufacturingBeijing University of TechnologyBeijing 100124China Watt Laboratory Central Research InstituteHuawei Technologies Co.LTDShenzhen 518129GuangdongChina

High nickel content worsens the thermal stability of layered cathodes for lithium-ion batteries,raising safety concerns for their *** understanding the thermal failure process can offer valuable guidance for material optimization on thermal stability and new opportunities in monitoring battery thermal runaway(TR).Herein,this work comprehensively investigates the thermal failure process of a single-crystal nickel-rich layered cathode and finds that the latent thermal failure starts at∼120℃far below the TR temperature(225℃).During this stage of heat accumulation,sequential structure transition is revealed by atomic resolution electron microscopy,which follows the layered→cation mixing layered→LiMn_(2)O_(4)-type spinel→disordered spinel→rock *** progression occurs as a result of the continuous migration and densification of transition metal *** transition generates gaseous oxygen,initially confined within the isolated closed pores,thereby not showing any thermal failure phenomena at the *** temperature leads to pore growth and coalescence,and eventually to the formation of open pores,causing oxygen gas release and weight loss,which are the typical TR *** highlight that latent thermal instability occurs before the macro-level TR,suggesting that suppressing phase transitions caused by early thermal instability is a crucial direction for material *** findings can also be used for early warning of battery thermal runaway.

关键词： Thermal runaway Nickel-rich layered cathode Transmission electron microscopy Lithium-ion battery Phase transition

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

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

Alkyl chain modulation of asymmetric hexacyclic fused acceptor synergistically with wide bandgap third component for high efficiency ternary organic solar cells

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International Journal of Minerals,Metallurgy and Materials 2024年第7期31卷 1713-1719页

作者： Shufang Li Huilan Guan Can Zhu Chaoyuan Sun Qingya Wei Jun Yuan Yingping Zou College of Chemistry and Chemical Engineering Central South UniversityChangsha 410083China Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Organic SolidsInstitute of ChemistryChinese Academy of SciencesBeijing 100190China institute of Carbon Neutrality and New Energy School of Electronics and InformationHangzhou Dianzi UniversityHangzhou 310018China

Herein,two asymmetric hexacyclic fused small molecule acceptors(SMAs),namely BP4F-HU and BP4F-UU,were *** elongated outside chains in the BP4F-UU molecule played a crucial role in optimizing the morphology of blend film,thereby improving charge mobility and reducing energy loss within the corresponding ***,the PM6:BP4F-UU device exhibited a higher open-circuit voltage(V_(oc))of 0.878 V compared to the PM6:BP4F-HU device with a V_(oc)of 0.863 ***,a new wide bandgap SMA named BTP-TA was designed and synthesized as the third component to the PM6:BP4F-UU host binary devices,which showed an ideal complementary absorption spectrum in PM6:BP4F-UU *** addition,BTP-TA can achieve efficient intermolecular energy transfer to BP4F-UU by fluorescence resonance energy transfer(FRET)pathway,due to the good overlap between the photoluminescence(PL)spectrum of BTP-TA and the absorption region of ***,ternary devices with 15wt%BTP-TA exhibits broader photon utilization,optimal blend morphology,and reduced charge recombination compared to the corresponding binary ***,PM6:BP4F-UU:BTP-TA ternary device achieved an optimal power conversion efficiency(PCE)of 17.83%with simultaneously increased V_(oc)of 0.905 V,short-circuit current density(J_(sc))of 26.14 mA/cm^(2),and fill factor(FF)of 75.38%.

关键词： asymmetric hexacyclic acceptor outside chain wide bandgap acceptor ternary organic solar cells

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

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

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