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Chinese Journal of Polymer Science 2023年第8期41卷 1269-1276,I0009页

作者： Shu-Yin Zhu Juan Peng State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceFudan UniversityShanghai 200438China

The formation of cocrystallization in two various conjugated components may endow the newly formed conjugated cocrystals with multiple functionalities and improved charge transport ***,compared to conjugated small molecules,this strategy is rather limitedly realized in conjugated ***,a simple meniscus-assisted solution printing(MASP)strategy is utilized to achieve the cocrystallization in the blends of two conjugated polymers,i.e.,poly(3-hexylthiophene)(P3HT)and poly(3-octylthiophene)(P3OT),and the cocrystalline structures are correlated closely to their charge *** P3HT/P3OT blends phase separate and crystallize individually in their drop-cast thin *** subjecting the P3HT/P3OT blended solution to MASP,the confined solvent evaporation between two nearly parallel plates triggers them to cocrystallize progressively when accelerating the moving lower *** cocrystallization kinetics and the changes in P3HT/P3OT molecular structures are ***,these different crystalline structures of P3HT/P3OT blends are applied in organic fieldeffect transistors,imparting the cocrystallization-enhanced charge transport than respective P3HT and P3OT crystal *** MASP method can be extended to craft cocrystals of other conjugated polymer blends for their diverse optoelectronic applications.

关键词： Conjugated polymer blends Polythiophene Cocrystallization charge mobility Meniscus-assisted solution printing

Trap Characteristics and Their Temperature-dependence of Silicone Gel for Encapsulation in IGBT Power Modules

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CSEE Journal of Power and Energy Systems 2021年第3期7卷 614-621页

作者： Jiayu Xu Xuebao Li Xiang Cui Zhibin Zhao Shenyang Mo Bing Ji State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power UniversityBeijing 102206China School of Engineering University of LeicesterLeicester LE17RHUK

Silicone gel is a prevailing material for encapsulation in insulated gate bipolar transistor(IGBT)power *** space charge transport behavior in silicone gel is significant to evaluate the electrical insulation *** paper focuses on the trap characteristics and electrical properties of the silicone gel,which were rarely studied *** experiments are performed on the surface potential decay of silicone gel after the charge ***,the energy distributions of electron or hole traps are determined by a double-trap energy level model,which can be fitted by the Gaussian *** addition,the mobilities of positive and negative charges are determined,which are 1.38×10^(-12) m^(2)·V^(-1)·s^(-1) and 1.74×10^(12) m^(2)·V^(-1)·s^(-1),***,considering the heat as a byproduct resulting in thermal issues,the temperature-dependence of surface potential decay characteristics are also studied in this *** temperature rises,the decay rate of surface potential increases,especially when the temperature is higher than 80℃.Finally,the contrastive analysis illustrates that the trap characteristics of silicone gel are between the trap characteristics in liquid-state material and solid-state material,which supports the phenomenon that silicone gel is more resistive to the sharp edges in power *** work can provide a useful reference for the design of encapsulation in high-voltage IGBT power modules.

关键词： charge mobility IGBT power modules silicone gel temperature-dependence trap characteristic

Selenium-containing core-expanded naphthalene diimides for high performance n-type organic semiconductors

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Science China Chemistry 2020年第9期63卷 1182-1190页

作者： Wenjie Han Zhongli Wang Yunbin Hu Xiaodi Yang Congwu Ge Xike Gao Key Laboratory of Synthetic and Self-Assembly Chemistry for Organic Functional Molecules Centre for Excellence in Molecular SynthesisShanghai Institute of Organic ChemistryUniversity of Chinese Academy of SciencesChinese Academy of SciencesShanghai 200032China Experiment Center for Science and Technology Shanghai University of Traditional Chinese MedicineShanghai 201203China

The incorporation of heavy atoms into molecular backbone is an extremely straightforward strategy for fine-tuning the optoelectronic properties of organic ***,it is rarely studied in n-type small ***,by selenium substitution of NDI3 HU-DTYM2,two Se-decorated core-expanded naphthalene diimides(NDI)derivatives DTYM-NDI3 HUDSYM(1)and NDI3 HU-DSYM2(2)were *** comparison with the reference S-containing compound NDI3 HUDTYM2,the highest occupied molecular orbital(HOMO)and lowest unoccupied molecular orbital(LUMO)energy levels of 1 and 2 were fine-tuned with?HOMO of about 0.2 e V,?LUMO of 0.1 e V and the narrowed HOMO-LUMO *** surprisingly,the as-spun organic thin film transistors(OTFTs)based on 1 and 2 both showedμe,satvalues as high as1.0 cm2 V-1 s-1,which are 2-fold higher than that of NDI3 HU-DTYM2 with the same device structure and measurement *** addition,the single crystal OFET devices based on Se-containing compound NDI2 BO-DSYM2 showed a highμe,satvalue of 1.30 cm2 V-1 *** molecular packing of NDI2 BO-DSYM2 in single crystals(two-dimensional supramolecular structure formed by intermolecular Se···Se interactions)is quite different from that of a S-containing compound NDI-DTYM2(one dimensional supramolecular structure formed by intermolecularπ-πstacking).Therefore,the Se substitution can cause dramatic change about molecular stacking model,giving rise to high n-type OTFT *** results demonstrated an effective strategy of the heavy atom effect for designing novel organic semiconductors.

关键词： organic semiconductors selenium naphthalene diimides organic thin film transistors charge mobility

Carrier diffusion coefficient is independent of defects in CH_(3)NH_(3)PbBr_(3) single crystals:Direct evidence

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Journal of Energy Chemistry 2021年第7期30卷 441-445页

作者： Chunyi Zhao Qi Sun Rongrong Cui Jing Leng Wenming Tian Shengye Jin State Key Laboratory of Molecular Reaction Dynamics and the Dynamic Research Center for Energy and Environmental Materials Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalianChina University of Chinese Academy of Sciences Beijing 100049China

Organolead halide perovskite solar cells have attracted extensive interests in recent years. Thanks to innovations in materials process and technology, the power conversion efficiency (PCE) of perovskites-based solar cells increases from 3.8% to 25.2%[1–4].In evaluating the quality of perovskite materials, a few key photophysical properties such as the lifetime, mobility and diffusion length of photogenerated carriers are usually measured.

关键词： Perovskite Defects charge mobility Carrier lifetime Diffusion length

Experimental and theoretical study of the charge transport property of 4,4′-N,N′-dicarbazole-biphenyl

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Science China Chemistry 2012年第11期55卷 2428-2432页

作者： LI HaoYuan CHEN Liang QIAO Juan DUAN Lian ZHANG DeQiang DONG GuiFang WANG LiDuo QIU Yong Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of Education Department of ChemistryTsinghua UniversityBeijing 100084China

The hole and electron mobilities of the amorphous films of the organic semiconductor 4,4′-N,N′-dicarbazole-biphenyl (CBP) at different electric fields were measured through the time of flight (TOF) method. Based on its crystalline structure, the hole and electron mobilities of CBP were calculated. A detailed comparison between experimental and theoretical results is necessary for further understanding its charge transport properties. In order to do this, charge mobilities at zero electric field, μ(0), were deduced from experimental data as a link between experimental and theoretical data. It was found that the electron transport of CBP is less affected by traps compared with its hole transport. This unusual phenomenon can be understood through the distributions of frontier molecular orbitals. We showed that designing materials with frontier molecular orbitals localized at the center of the molecule has the potency to reduce the influence of traps on charge transport and provide new insights into designing high mobility charge transport materials.

关键词： CBP organic semiconductors charge mobility time of flight method quantum chemical calculation electron transport

Crystal packing and charge transport in single crystals of chrysene derivatives: Impact of halogenation

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Science China Chemistry 2013年第2期56卷 210-221页

作者： NAN GuangJun LI ZeSheng State Key Laboratory of Urban Water Resource and Environment Institute of Theoretical and Simulational Chemistry Academy of Fundamental and Interdisciplinary Sciences Harbin Institute of Technology School of Chemistry Beijing Institute of Technology

Crystal packing has strong influence on the charge mobility for organic semiconductors, so the elucidation of the structure-property relationship is important for the design of high-performance organic semiconductors. Halogen substitution has been shown to be a promising strategy to alter the crystal structure without significantly changing the molecular size in previous reports. This paper studies the influence of halogenation on charge transport in single crystals of chrysene derivatives from a theoretical standpoint. The structure-property relationship is first rationalized by investigating the reorganization energy and electronic coupling from the density functional theory calculations. Based on the Marcus charge transfer theory, the mobilities in the molecular monolayer are then calculated with the random walk simulation technique from which the angular resolution anisotropic mobilities are obtained on the fly. It is shown that the mobilities become much larger for holes than those for electrons in the molecular monolayer when the halogenation occurs. Furthermore, the intra-layer charge transport is little influenced by the inter-layer pathways in the single crystals of the halogenated chrysene derivatives, while the opposite case is shown for the crystal of the nonhalogenated chrysene derivative. The reason for the variations of charge transport is discussed theoretically.

关键词： chrysene derivative organic semiconductor density functional theory Marcus charge transfer rate charge mobility

From electronic excited state theory to the property predictions of organic optoelectronic materials

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Science China Chemistry 2013年第9期56卷 1277-1284页

作者： SHUAI ZhiGang XU Wei PENG Qian GENG Hua MOE Key Laboratory of Organic Optoelectronics and Molecular Engineering Department of ChemistryTsinghua University Key Laboratory of Organic Solids Beijing National Laboratory for Molecular ScienceInstitute of ChemistryChinese Academy of Sciences

We introduce here a work package for a National Natural Science Foundation of China Major Project. We propose to develop computational methodology starting from the theory of electronic excitation processes to predicting the opto-electronic property for organic materials, in close collaborations with experiments. Through developing methods for the electron dynamics, considering superexchange electronic couplings, spin-orbit coupling elements between excited states, electron-phonon relaxation, intermolecular Coulomb and exchange terms we combine the statistical physics approaches including dynamic Monte Carlo, Boltzmann transport equation and Boltzmann statistics to predict the macroscopic properties of opto-electronic materials such as light-emitting efficiency, charge mobility, and exciton diffusion length. Experimental synthesis and characterization of D-A type ambipolar transport material as well as novel carbon based material will provide a test ground for the verification of theory.

关键词： electron dynamics methods statistical physics approaches light-emitting efficiency charge mobility exciton diffusion

Theoretical Study of Electronic Structures and charge Transport Properties of 9,10-Bis（（E）-2-（pyrid-n-yl） vinyl）（n=2, 3, 4） Anthracene

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Chinese Journal of Chemistry 2015年第8期33卷 974-980页

作者： Qing Guo Lijuan Wang Yuanfei Jiang Jing Guo Bin Xu Wenjing Tian State Key Laboratory of Supramolecular Structure and Materials Jilin University Changchun Jilin 130012 China School of Materials Science and Engineering Harbin Institute of Technology at Weihai Weihai Shandong 264209 China Institution of Atomic and Molecular Physics Jilin University Changchun Jilin 130012 China

charge carrier mobility is one of the most significant properties for organic semiconductors. In this work, the electronic structures and charge transport properties of 9,10-bis（（E）-2-（pyrid-n-yl）vinyl）（n=2, 3, 4） anthracene （BP2VA, BP3VA and BP4VA） were investigated via the analysis of the molecular geometry, the reorganization en- ergy, the frontier orbital and density of state, as well as the electronic coupling and the charge mobility. The results indicated that the linkage between 9,10-divinyl anthracene unit and pyridine （ortho-, meta- and para-） influenced not only the intra-molecular conformation （i.e., the reorganization energies）, but also the intermolecular interaction （i.e., transfer integrals）, and finally the charge mobility of the molecules. It is also found that：（1） The calculated charge mobilties of holes are dozens of times higher than those of electrons for the three molecules. （2） The charge mobilities of hole and electron of the three molecules display the trend： μBP4VA〉μBPZVA〉μBP3VA, and the hole mobility of BP4VA is as high as as-cm^2/（V·s）.

关键词： charge mobility reorganization energy electronic structure

Control over the aggregated structure of donor–acceptor conjugated polymerﬁlms for high-mobility organicﬁeld-effect transistors

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Aggregate

Aggregate 2024年第3期5卷 26-49页

作者： Xinxiu Cao Yanchun Han Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion School of Materials Science and EngineeringHunan University of Science and TechnologyXiangtanP.R.China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchunP.R.China University of Science and Technology of China HefeiP.R.China

Donor–acceptor(D-A)conjugated polymers have demonstrated great potential in organicﬁeld-effect transistors application,and their aggregated structure is a crucial factor for high charge ***,the aggregated structure of D-A conjugated polymerﬁlms is complex and the structure–property relationship is difﬁcult to *** review provides an overview of recent progress in controlling the aggregated structure of D-A conjugated polymerﬁlms for higher mobility,including the mechanisms,methods,and ***ﬁrst discuss the multilevel microstructures of D-A conjugated polymerﬁlms,and then summarize the current understanding of the relationship betweenﬁlm microstructures and charge transport ***,we review the theory of D-A conjugated polymer *** that,we summarize the common methods to control the aggregated structure of semi-crystalline and near-amorphous D-A conjugated polymerﬁlms,such as crystallites and aggregates,tie chains,ﬁlm alignment,and attempt to understand them from the basic theory of polymer ***,we provide the current challenges in controlling the aggregated structure of D-A conjugated polymerﬁlms and in understanding the structure–property relationship.

关键词： aggregated structure charge mobility crystallization D-A conjugated polymers near-amorphous organicﬁeld-effect transistors

单层MoS_(2)全包覆晶体管的电学性能极限

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Science Bulletin 2023年第18期68卷 2025-2032,M0003页

作者：张文博梁斌熙唐家晨陈健万青施毅黎松林 School of Electronic Science and Engineering National Laboratory of Solid-State Microstructuresand Collaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjing 210023China

基于二维过渡金属硫化物的全包覆晶体管是后硅时代的理想电子器件,从玻尔兹曼输运理论出发,在考虑载流子的主要外秉散射机制后,针对三种典型的栅介质(Al_(2)O_(3),HfO_(2)和BN)构筑的单层MoS_(2)晶体管的电学性能进行了系统的理论研究... 详细信息

基于二维过渡金属硫化物的全包覆晶体管是后硅时代的理想电子器件,从玻尔兹曼输运理论出发,在考虑载流子的主要外秉散射机制后,针对三种典型的栅介质(Al_(2)O_(3),HfO_(2)和BN)构筑的单层MoS_(2)晶体管的电学性能进行了系统的理论研究。为解决介质中表面光学声子散射被高估这一常见问题,使计算更为准确,在电介质和沟道间的建模中引入了“死区”概念。重点针对微电子1nm及以下技术节点用途晶体管的电荷迁移率和电流密度等指标进行了探讨.研究表明,在沟道长度小于10nm的情况下,晶体管开态电流均可超2mAμm。上述结果阐明了基于单层半导体构筑晶体管在终极微缩条件下的性能潜力,对深度摩尔器件设计具有一定的参考价值。

关键词： Two-dimensional materials Field-effect transistors charge mobility charged impurities charge scattering More-Moore electronics