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Ping Li, Yahui Cui, Chongping Song and Houyu Zhang

RSC Adv., 2015, 5, 50212
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Topology of quantum coherence networks in singlet fission: mapping exciton states into real space and the dislocation induced three dimensional manifolds

Guohua Tao

Phys. Chem. Chem. Phys., 2020, 22, 1258
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Anisotropic electron-transfer mobilities in diethynyl-indenofluorene-dione crystals as high-performance n-type organic semiconductor materials: remarkable enhancement by varying substituents

Xiao-Yu Zhang, Jin-Dou Huang, Juan-Juan Yu, Peng Li, Wei-Ping Zhang and Thoma Frauenheim

Phys. Chem. Chem. Phys., 2015, 17, 25463
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A theoretical study on a series of polycyclic conjugated hydrocarbons—dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity

Hang Yin, Daoyuan Zheng, Yan Qiao and Xiaofang Chen

J. Mater. Chem. C, 2019, 7, 6721
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A theoretical study on the electronic properties of two ring-fused derivatives of 9,10-diphenylanthracene

Yating Shi, Yarui Shi, Huiling Wei, Hongsheng Zhai and Yufang Liu

New J. Chem., 2017, 41, 10251
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Dicyano- and tetracyanopentacene: foundation of an intriguing new class of easy-to-synthesize organic semiconductors

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J. Mater. Chem. C, 2017, 5, 2603
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Design of donor–acceptor copolymers for organic photovoltaic materials: a computational study

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Phys. Chem. Chem. Phys., 2018, 20, 3581
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The promotion effects of thionation and isomerization on charge carrier mobility in naphthalene diimide crystals

Daoyuan Zheng, Mingxing Zhang and Guangjiu Zhao

Phys. Chem. Chem. Phys., 2017, 19, 28175
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Theoretical study of the charge transport mechanism in π-stacked systems of organic semiconductor crystals

Shi Ya-Rui, Wei Hui-Ling, Shi Ya-Ting and Liu Yu-Fang

CrystEngComm, 2017, 19, 6008
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Understanding the Density Functional Dependence of DFT-Calculated Electronic Couplings in Organic Semiconductors

Christopher Sutton, John S. Sears, Veaceslav Coropceanu and Jean-Luc Brédas

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Theoretical study of anisotropic mobility in ladder-type molecule organic semiconductors

Hui-Ling Wei and Yu-Fang Liu

Appl. Phys. A, 2014, 116, 1711
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A Versatile One‐Pot Access to Cyanoarenes from ortho‐ and para‐Quinones: Paving the Way for Cyanated Functional Materials

Florian Glöcklhofer, Markus Lunzer, Berthold Stöger and Johannes Fröhlich

Chemistry A European J, 2016, 22, 5173
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An efficient strategy for improving carrier transport performance – Introducing fluorine into aryl substituted tetracene

Bing Zhang, Yu-He Kan, Yun Geng, Yu-Ai Duan, Hai-Bin Li, Jian Hua and Zhong-Min Su

Organic Electronics, 2013, 14, 1359
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Boosting oxygen catalytic kinetics of carbon nanotubes by oxygen-induced electron density modulation for advanced Zn-Air batteries

Fan Yang, Xiaoqing Liu, Haozhe Zhang, Jinhao Zhou, Jiuxing Jiang and Xihong Lu

Energy Storage Materials, 2020, 30, 138
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Anisotropic charge transport in flavonoids as organic semiconductors

Chunyuan Hou and Xin Chen

Molecular Physics, 2015, 113, 521
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Effects of Molecular Configuration on Charge Diffusion Kinetics within Hole-Transporting Materials for Perovskites Solar Cells

Wei-Jie Chi, Quan-Song Li and Ze-Sheng Li

J. Phys. Chem. C, 2015, 119, 8584
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Influence of Spiral Framework on Nonlinear Optical Materials

Yang‐Yang Hu, Shi‐Ling Sun, Wen‐Tao Tian, Wei Quan Tian, Hong‐Liang Xu and Zhong‐Min Su

ChemPhysChem, 2014, 15, 929
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Effect of the phenoxy groups on PDIB and its derivatives

Peng Song, Baijie Guan, Qiao Zhou, Meiyu Zhao, Jindou Huang and Fengcai Ma

Sci Rep, 2016, 6
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Solution‐Processable Unsymmetrical Triarylamines: Towards High Mobility and ON/OFF Ratio in Bottom‐Gated OFETs

Ramachandran Dheepika, Predhanekar Mohamed Imran, Nattamai S. P. Bhuvanesh and Samuthira Nagarajan

Chemistry A European J, 2019, 25, 15155
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Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors

Xiao-Yu Zhang and Guang-Jiu Zhao

J. Phys. Chem. C, 2012, 116, 13858
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Charge transport and transfer phenomena involving conjugated acenes and heteroacenes

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Modification of n‐Type Organic Semiconductor Performance of Perylene Diimides by Substitution in Different Positions: Two‐Dimensional π‐Stacking and Hydrogen Bonding

Ming‐Xing Zhang and Guang‐Jiu Zhao

ChemSusChem, 2012, 5, 879
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Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives

Shuo Chai, Shu-Hao Wen and Ke-Li Han

Organic Electronics, 2011, 12, 1806
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Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron‐withdrawing substituent

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J Comput Chem, 2011, 32, 3218
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Effects of crystal structures and intermolecular interactions on charge transport properties of organic semiconductors

Ya-Rui Shi, Hui-Ling Wei, Xu-Bo Jia and Yu-Fang Liu

J Mater Sci, 2018, 53, 15569
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The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures

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J Mol Model, 2016, 22
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Effect of thiophene chain lengths on the optical and hole transport properties for perovskite solar cells

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Synthetic Metals, 2016, 211, 107
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Bond Length Alternation of Conjugated Oligomers: Wave Function and DFT Benchmarks

Denis Jacquemin and Carlo Adamo

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Computational investigation of the effects of perfluorination on the charge-transport properties of polyaromatic hydrocarbons

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Chemical Physics, 2016, 478, 8
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First‐Principles Investigation of the Electronic and Conducting Properties of Oligothienoacenes and their Derivatives

Jin‐Dou Huang, Shu‐Hao Wen and Ke‐Li Han

Chemistry An Asian Journal, 2012, 7, 1032
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Rational design of bis(4-methoxyphenyl)amine-based molecules with different π-bridges as hole-transporting materials for efficient perovskite solar cells

Xiaorui Liu, Chengzhi Huang and Ming Li

Dyes and Pigments, 2017, 139, 283
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Effects of Sulfur Oxidation on the Electronic and Charge Transport Properties of Fused Oligothiophene Derivatives

Ping Li, Yahui Cui, Chongping Song and Houyu Zhang

J. Phys. Chem. C, 2016, 120, 14484
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The relationship between intermolecular interactions and charge transport properties of trifluoromethylated polycyclic aromatic hydrocarbons

Ling Liu, Guochun Yang, Yuai Duan, Yun Geng, Yong Wu and Zhongmin Su

Organic Electronics, 2014, 15, 1896
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Fused thiophene and its periphery fluorinated substitution derivatives: a theoretical study for organic semiconductors

Hui-Ling Wei, Ya-Rui Shi and Yu-Fang Liu

Semicond. Sci. Technol., 2015, 30, 065002
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A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors

Huipeng Ma, Na Liu and Jin-Dou Huang

Sci Rep, 2017, 7
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Experimental and theoretical study of the charge transport property of 4,4′-N,N′-dicarbazole-biphenyl

HaoYuan Li, Liang Chen, Juan Qiao, Lian Duan, DeQiang Zhang, GuiFang Dong, LiDuo Wang and Yong Qiu

Sci. China Chem., 2012, 55, 2428
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Rational design and characterization of high-efficiency planar A–π–D–π–A type electron donors in small molecule organic solar cells: A quantum chemical approach

Dongmei Wang, Weilu Ding, Zhiyuan Geng, Li Wang, Yun Geng, Zhongmin Su and Hailing Yu

Materials Chemistry and Physics, 2014, 145, 387
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Effects of carbon chain on hole-transport properties in naphtho[2,1-b:6,5-b′]difuran derivatives: Remarkable anisotropic mobilities

Xiao-Yu Zhang, Guang-Jiu Zhao, Jin-Dou Huang and Wei-Ping Zhang

Organic Electronics, 2014, 15, 3341
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Theoretical study of pyrene derivatives as high performance organic semiconductor materials

Ya-Rui Shi, Hui-ling Wei, Ya-ting Shi and Yu-Fang Liu

Synthetic Metals, 2017, 223, 218
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Impact of Methylchalcogeno Substitution on the Electronic and Charge Transport Properties of Bis(methylchalcogeno)acenes

Lijuan Wang and Houyu Zhang

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A theoretical approach for simulations of anisotropic charge carrier mobility in organic single crystal semiconductors

Tianshu Chu and Yuan Liu

Organic Electronics, 2018, 53, 165
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BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

Ming-Xing Zhang, Shuo Chai and Guang-Jiu Zhao

Organic Electronics, 2012, 13, 215
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Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'

Huipeng Ma, Shuo Chai, Dengyi Chen and Jin-Dou Huang

IUCrJ, 2017, 4, 695
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Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities

Yahong Zhang, Yuping Duan, Jia Liu, Daoyuan Zheng, Mingxing Zhang and Guangjiu Zhao

J. Phys. Chem. C, 2017, 121, 17633
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Heteroatomic Effects on Charge-Transfer Mobility of Dianthra[2,3-b:2′,3′-f]thieno[3,2-b]thiophene (DATT) and Its Derivatives

Ming-Xing Zhang and Guang-Jiu Zhao

J. Phys. Chem. C, 2012, 116, 19197
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Electronic and Charge Transport Properties of peri-Xanthenoxanthene: The Effects of Heteroatoms and Phenyl Substitutions

Lijuan Wang, Guihua Duan, Yanan Ji and Houyu Zhang

J. Phys. Chem. C, 2012, 116, 22679
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Charge transfer mobility of naphthodithiophenediimide derivative: Normal-mode and bond length relaxation analysis

Xiaoyan Liu, Yujuan Liu and Yujun Zheng

Chemical Physics Letters, 2016, 645, 92
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Theoretical investigation on electron mobility properties of anthracenedicarboximide derivatives basedn-type organic semiconductors

Hui-Ling Wei and Yu-Fang Liu

J. Phys. D: Appl. Phys., 2015, 48, 015104
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Bipolar charge transport property of N,N′-dicarbazolyl-1,4-dimethene-benzene: A study of the short range order model

HaoYuan Li, Liang Chen, Juan Qiao, Lian Duan, GuiFang Dong, LiDuo Wang and Yong Qiu

Chin. Sci. Bull., 2013, 58, 79
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Charge transport properties of 5,6,7-trithiapentacene-13-one (TTPO) and its fluorinated derivatives

Yong Hu, Jun Yin, Kadali Chaitanya and Xue-Hai Ju

Computational and Theoretical Chemistry, 2015, 1072, 63
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Unlocking Photoluminescence in 6,13-Bis(triisopropylsilylethynyl)pentacene: Singlet Fission Mitigation by 2D Material-Controlled Molecular Packing

Zhichao Cheng, Han Zheng, Jing Guo, Qi Wang, Steffen Duhm, Norbert Koch, Hui-Ming Cheng, Kuang Yu and Xiaomin Xu

ACS Nano, 2025, 19, 28441
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Anisotropic charge carrier transport of optoelectronic functional selenium‐containing organic semiconductor materials

Daoyuan Zheng, Yurong Guo, Mingxing Zhang, Xia Feng, Lina Zhu, Lijuan Qiu, Xiaoning Jin and Guangjiu Zhao

J Comput Chem, 2020, 41, 976
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Phase dependence of hole mobilities in dibenzo-tetrathiafulvalene crystal: A first-principles study

Guangjun Nan and Zesheng Li

Organic Electronics, 2012, 13, 1229
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Theoretical insight into the carrier mobility anisotropy of organic-inorganic perovskite CH3NH3PbI3

Guanghao Meng, Yupeng Feng, Xuedan Song, Yantao Shi, Min Ji, Yuan Xue and Ce Hao

Journal of Electroanalytical Chemistry, 2018, 810, 11
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