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（1）分子电子结构性质

微观的分子电子结构性质是决定有机光电机制和性能的基础。本课题组研究内容之一是发展精确的电子结构计算方法，准确表征有机功能材料中分子能级、激发态结构和电子相互作用等微观分子性质。

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（2）分子自组装过程和聚集态结构

分子聚集态结构为电荷和激发态提供周围环境和运动网络，对有机光电性能产生重要影响。本课题组研究内容之二是发展可靠的分子动力学方法，仿真模拟揭示分子自组装过程和聚集态结构。

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（3）电荷和激发态动力学与光电机制和性能

本课题组研究内容之三是发展多尺度的计算方法，基于聚集态结构和微观分子电子性质，模拟电荷和激发态的动力学过程，揭示有机光电的内在机理，阐明分子结构与有机光电性能之间的关系。

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主要研究进展：

26.   The Key Descriptors for Predicting the Exciton Binding Energy of Organic Photovoltaic Materials
Zhu, Lingyun; Huang, Miaofei; Han, Guangchao; Wei, Zhixiang*; Yi, Yuanping*
Angewandte Chemie International Edition, 2025, 64(1): e202413913

25.   Toward Low Energetic Disorder in Organic Solar Cells: The Critical Role of Polymer Donors
Miao, Xiaodan; Zhang, Yaogang; Han, Guangchao*; Zhu, Lingyun; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2025, 16(8): 1987-1993

24.   The critical role of energetic fluctuations in charge separation for efficient molecular doping of organic semiconductors
Zeng, Yan; Han, Guangchao; Yi, Yuanping*
Science China Chemistry, 2024, 67(11): 3675-3680

23.   Efficient and Accurate Estimation of Electronic Polarization Energies for Organic Semiconductors: An Embedding Charge Quantum Mechanics/Continuum Dielectric Model
Hu, Taiping; Han, Guangchao; Guo, Yuan; Yu, Kuang; Yi, Yuanping*
Journal of Chemical Theory and Computation, 2024, 20(12): 5115-5121

22.   Electron Transport in Organic Photovoltaic Acceptor Materials: Improving the Carrier Mobilities by Intramolecular and Intermolecular Modulations
Han, Guangchao; Zhang, Yaogang; Zheng, Wenyu; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2023, 14(19): 4497-4503

21.   Molecular Design of A-D-A Electron Acceptors Towards Low Energy Loss for Organic Solar Cells
Guo, Yuan; Zhu, Lingyun*; Duan, Ruihong; Han, Guangchao; Yi, Yuanping*
Chemistry – A European Journal, 2023, 29(18): e202203356

20.   Molecular Insight into Efficient Charge Generation in Low-Driving-Force Nonfullerene Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Accounts of Chemical Research, 2022, 55(6): 869-877

19.   Singlet-Triplet Energy Gap as a Critical Molecular Descriptor for Predicting Organic Photovoltaic Efficiency
Han, Guangchao; Yi, Yuanping*
Angewandte Chemie International Edition, 2022, 61(49): e202213953

18.   The Intrinsic Role of the Fusion Mode and Electron-Deficient Core in Fused-Ring Electron Acceptors for Organic Photovoltaics
Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Angewandte Chemie International Edition, 2022, 61(30): e202205975

17.   Regulation of Molecular Orientations of A-D-A Non-Fullerene Acceptors for Organic Photovoltaics: The Role of End-Group π-π Stacking
Zheng, Wenyu; Liu, Jianchuan; Guo, Yuan; Han, Guangchao*; Yi, Yuanping*
Advanced Functional Materials, 2022, 32(6): 2108551

16.   Toward Quantifying the Relation between Exciton Binding Energies and Molecular Packing
Huang, Miaofei; Hu, Taiping; Han, Guangchao; Li, Chao; Zhu, Lingyun; Zhou, Jiadong; Xie, Zengqi; Sun, Yanming; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2022, 13(48): 11065-11070

15.   Exciton Binding Energies in Organic Photovoltaic Materials: A Theoretical Perspective
Zhu, Lingyun; Wei, Zhixiang; Yi, Yuanping*
Journal of Physical Chemistry C, 2022, 126(1): 14-21

14.   Small Exciton Binding Energies Enabling Direct Charge Photogeneration Towards Low-Driving-Force Organic Solar Cells
Zhu, Lingyun; Zhang, Jianqi; Guo, Yuan; Yang, Chen; Yi, Yuanping*; Wei, Zhixiang*
Angewandte Chemie International Edition, 2021, 60(28): 15348-15353

13.   Reducing the Singlet-Triplet Energy Gap by End-Group π-π Stacking Toward High-Efficiency Organic Photovoltaics
Han, Guangchao; Hu, Taiping; Yi, Yuanping*
Advanced Materials, 2020, 32(22): 2000975

12.   Barrier-Free Charge Separation Enabled by Electronic Polarization in High-Efficiency Non-Fullerene Organic Solar Cells
Tu, Zeyi; Han, Guangchao; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2020, 11(7): 2585-2591

11.   Doping mechanisms of N-DMBI-H for organic thermoelectrics: hydrogen removal vs. hydride transfer
Zeng, Yan; Zheng, Wenyu; Guo, Yuan; Han, Guangchao; Yi, Yuanping*
Journal of Materials Chemistry A, 2020, 8(17): 8323-8328

10.   Nature of the Lowest Singlet and Triplet Excited States of Organic Thermally Activated Delayed Fluorescence Emitters: A Self-Consistent Quantum Mechanics/Embedded Charge Study
Tu, Zeyi; Han, Guangchao; Hu, Taiping; Duan, Ruihong; Yi, Yuanping*
Chemistry of Materials, 2019, 31(17), 6665-6671

9.   Super-Exchange Induced Charge Transport in Organic Donor-Acceptor Cocrystals and Copolymers: A Theoretical Perspective
Geng, Hua; Zhu, Lingyun; Yi, Yuanping*; Zhu, Daoben; Shuai, Zhigang*
Chemistry of Materials, 2019, 31 (17), 6424-6434

8.   Local Excitation/Charge Transfer Hybridization Simultaneously Promotes Charge Generation and Reduces Non-Radiative Voltage Loss in Non-Fullerene Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2019, 10(11): 2911-2918

7.   Achieving Small Exciton Binding Energies in Small Molecule Acceptors for Organic Solar Cells: Effect of Molecular Packing
Zhu, Lingyun; Tu, Zeyi; Yi, Yuanping*; Wei, Zhixiang*
Journal of Physical Chemistry Letters, 2019, 10(17): 4888-4894

6.   Origin of Photocurrent and Voltage Losses in Organic Solar Cells
Han, Guangchao; Yi, Yuanping*
Advanced Theory and Simulations, 2019, 2(8): 1900067

5.   Exciton Binding Energies of Non-Fullerene Small Molecule Acceptors: Implication for Exciton Dissociation Driving Forces in Organic Solar Cells
Zhu, Lingyun*; Yi, Yuanping*; Wei, Zhixiang
Journal of Physical Chemistry C, 2018, 122(39): 22309-22316

4.   From Molecular Packing Structures to Electronic Processes: Theoretical Simulations for Organic Solar Cells
Han, Guangchao; Yi, Yuanping*; Shuai, Zhigang*
Advanced Energy Materials, 2018, 8(28): 1702743

3.   Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method ΔSCF Quasi-Adiabatic States
Liu, Junzi; Zhang, Yong; Bao, Peng; Yi, Yuanping*
Journal of Chemical Theory and Computation, 2017, 13(2): 843-851

2.   Terminal π-π Stacking Determines Three-Dimensional Molecular Packing and Isotropic Charge Transport in an A-[small pi]-A Electron Acceptor for Non-Fullerene Organic Solar Cells
Han, Guangchao; Guo, Yuan; Song, Xiaoxian; Wang, Yue; Yi, Yuanping*
Journal of Materials Chemistry C, 2017, 5(20): 4852-4857

1.  Understanding the Charge Transport and Polarities in Organic Donor-Acceptor Mixed-Stack Crystals: Molecular Insights from the Super-Exchange Couplings
Geng, Hua; Zheng, Xiaoyan; Shuai, Zhigang*; Zhu, Lingyun; Yi, Yuanping*
Advanced Materials, 2015, 27(8): 1443-1449

重要实验合作：

25.   Dimeric Giant Molecule Acceptors Featuring N-type Linker: Enhancing Intramolecular Coupling for High-Performance Polymer Solar Cells
Fu, Hongyuan^#; Wang, Qingyuan^#; Chen, Qi; Zhang, Yaogang; Meng, Shixin; Xue, Lingwei; Zhang, Chunfeng; Yi, Yuanping*; Zhang, Zhi-Guo*
Angewandte Chemie International Edition, 2024, 63(20): e202403005

24.   Tethered Trimeric Small-molecular Acceptors through Aromatic-core engineering for Highly Efficient and Thermally Stable Polymer Solar Cells
Chang, Bowen^#; Zhang, Yaogang^#; Zhang, Cen; Zhang, Ming; Wang, Qingyuan; Xu, Zheng'ao; Chen, Qi; Bai, Yang; Fu, Hongyuan; Meng, Shixin; Xue, Lingwei; Kim, Seoyoung; Yang, Changduk; Yi, Yuanping*; Zhang, Zhi-Guo*
Angewandte Chemie International Edition, 2024, 63(15): e202400590

23.   Activated Singlet Fission Dictated by Anti-Kasha Property in a Rylene Imide Dye
Wang, Kangwei^#; You, Xiaoxiao^#; Miao, Xiaodan; Yi, Yuanping*; Peng, Shaoqian; Wu, Di*; Chen, Xingyu; Xu, Jingwen; Sfeir, Matthew Y.; Xia, Jianlong*
Journal of the American Chemical Society, 2024, 146(19): 13326-13335

22.   Engineering ultrafast exciton dynamics to boost organic photovoltaic performance
Guo, Yu^#; Han, Guangchao^#; Guo, Jing; Guo, Haotian; Fu, Yuang; Miao, Xiaodan; Wang, Zhen; Li, Dongsheng; Li, Shuixing; Xu, Xiaomin; Lu, Xinhui; Chen, Hongzheng; Yi, Yuanping*; Chow, Philip C. Y.*
Energy & Environmental Science, 2024, 17(22): 8776-8786

21.   Crystal-Liquid-Glass Transition and Near-Unity Photoluminescence Quantum Yield in Low Melting Point Hybrid Metal Halides
Zhang, Yu; Zhang, Yaogang; Zhao, Yuyan; Jia, Hao; Yang, Zhengwei; Yin, Baipeng; Wu, Yuchen; Yi, Yuanping*; Zhang, Chuang*; Yao, Jiannian
Journal of the American Chemical Society, 2023, 145(22): 12360-12369

20.   Suppressing electron-phonon coupling in organic photovoltaics for high-efficiency power conversion
Jiang, Yuanyuan^#; Li, Yixin^#; Liu, Feng^#; Wang, Wenxuan; Su, Wenli; Liu, Wuyue; Liu, Songjun; Zhang, Wenkai; Hou, Jianhui; Xu, Shengjie*; Yi, Yuanping*; Zhu, Xiaozhang*
Nature Communications, 2023, 14: 5079

19.   Fluorescence-based thermal sensing with elastic organic crystals
Di, Qi; Li, Liang; Miao, Xiaodan; Lan, Linfeng; Yu, Xu; Liu, Bin; Yi, Yuanping*; Naumov, Panče*; Zhang, Hongyu*
Nature Communications, 2022, 13: 5280

18.   Non-Equal Ratio Cocrystal Engineering to Improve Charge Transport Characteristics of Organic Semiconductors: A Case Study on Indolo[2,3-a]carbazole
Guo, Junfeng^#; Zeng, Yan^#; Zhen, Yonggang*; Geng, Hua; Wang, Zongrui; Yi, Yuanping*; Dong, Huanli*; Hu, Wenping
Angewandte Chemie International Edition, 2022, 61(28): e202202336

17.   Enhancing Transition Dipole Moments of Heterocyclic Semiconductors via Rational Nitrogen-Substitution for Sensitive Near Infrared Detection
Wang, Wei^#; Miao, Xiaodan^#; Cai, Guilong; Ding, Li; Li, Yawen; Li, Tengfei; Zhu, Yufan; Tao, Liting; Jia, Yixiao; Liang, Yuanxin; Lu, Xinhui; Fang, Yanjun; Yi, Yuanping*; Lin, Yuze*
Advanced Materials, 2022, 34(28): 2201600

16.   Mechanism study on organic ternary photovoltaics with 18.3% certified efficiency: from molecule to device
Li, Yaokai^#; Guo, Yuan^#; Chen, Zeng^#; Zhan, Lingling^#; He, Chengliang; Bi, Zhaozhao; Yao, Nannan; Li, Shuixing; Zhou, Guanqing; Yi, Yuanping*; Yang, Yang Michael; Zhu, Haiming; Ma, Wei; Gao, Feng; Zhang, Fengling; Zuo, Lijian*; Chen, Hongzheng*
Energy & Environmental Science, 2022, 15(2): 855-865

15.   Fusing Thienoisoindigo to the Conjugated Ribbons with Strong Absorption in the Second Near-Infrared Window
Jiang, Yu^#; Zhang, Yaogang^#; Deng, Yunfeng*; Dong, Shaoqiang; Li, Bo; Yi, Yuanping*; Zeng, Zebing; Chen, Hanjiao; Luo, Hao; Geng, Yanhou*
CCS Chemistry, 2022, 4(11): 3497-3504

14.   Sub-5 nm single crystalline organic p–n heterojunctions
Xiao, Mingchao^#; Liu, Jie^#; Liu, Chuan; Han, Guangchao; Shi, Yanjun; Li, Chunlei; Zhang, Xi; Hu, Yuanyuan; Liu, Zitong; Gao, Xike; Cai, Zhengxu; Liu, Ji; Yi, Yuanping*; Wang, Shuai*; Wang, Dong; Hu, Wenping; Liu, Yunqi; Sirringhaus, Henning; Jiang, Lang*
Nature Communications, 2021, 12: 2774

13.   A Design Principle for Polar Assemblies with C3-Sym Bowl-Shaped π-Conjugated Molecules
Zhang, Cheng; Guo, Yuan; He, Dan; Komiya, Jouji; Watanabe, Go; Ogaki, Takuya; Wang, Chengyuan; Nihonyanagi, Atsuko; Inuzuka, Hiroyuki; Gong, Hao; Yi, Yuanping*; Takimiya, Kazuo; Hashizume, Daisuke; Miyajima, Daigo*
Angewandte Chemie International Edition, 2021, 60(6), 3261-3267

12.   Triplet Acceptors with a D-A Structure and Twisted Conformation for Efficient Organic Solar Cells
Qin, Linqing^#; Liu, Xinzheng^#; Zhang, Xin^#; Yu, Jianwei; Yang, Lei; Zhao, Fenggui; Huang, Miaofei; Wang, Kangwei; Wu, Xiaoxi; Li, Yuhao; Chen, Hao; Wang, Kai; Xia, Jianlong; Lu, Xinhui; Gao, Feng*; Yi, Yuanping*; Huang, Hui*
Angewandte Chemie International Edition, 2020, 59(35): 15043-15049

11.   High-Yield and Damage-free Exfoliation of Layered Graphdiyne in Aqueous Phase
Yan, Hailong; Yu, Ping*; Han, Guangchao; Zhang, Qinghua; Gu, Lin; Yi, Yuanping*; Liu, Huibiao; Li, Yuliang*; Mao, Lanqun*
Angewandte Chemie International Edition, 2019, 58(3): 746-750

10.   Rational Tuning of Molecular Interaction and Energy Level Alignment Enables High-Performance Organic Photovoltaics
Wang, Rui^#; Yuan, Jun^#; Wang, Rui; Han, Guangchao; Huang, Tianyi; Huang, Wenchao; Xue, Jingjing; Wang, Hao-Cheng; Zhang, Chunfeng; Zhu, Chenhui; Cheng, Pei; Meng, Dong; Yi, Yuanping*; Wei, Kung-Hwa; Zou, Yingping*; Yang, Yang*
Advanced Materials, 2019, 31(43): 1904215

9.   Deep-Red to Near-Infrared Thermally Activated Delayed Fluorescence in Organic Solid Films and Electroluminescent Devices
Li, Chenglong; Duan, Ruihong; Liang, Baoyan; Han, Guangchao; Wang, Shipan; Ye, Kaiqi; Liu, Yu*; Yi, Yuanping*; Wang, Yue*
Angewandte Chemie International Edition, 2017, 56(38): 11525-11529

8.   Achieving Highly Efficient Non-fullerene Organic Solar Cells with Improved Intermolecular Interaction and Open-circuit Voltage
Yao, Huifeng; Ye, Long; Hou, Junxian; Jang, Bomee; Han, Guangchao; Cui, Yong; Su, Gregory; Wang, Cheng; Gao, Bowei; Yu, Runnan; Zhang, Hao; Yi, Yuanping*; Woo, Han Young*; Ade, Harald*; Hou, Jianhui*
Advanced Materials, 2017, 29(12): 1700254

7.   Induction of Strong Long-Lived Room-Temperature Phosphorescence of N-Phenyl-2-naphthylamine Molecules by Confinement in a Crystalline Dibromobiphenyl Matrix
Wei, Jinbei; Liang, Baoyan; Duan, Ruihong; Cheng, Zong; Li, Chenglong; Zhou, Tianlei*; Yi, Yuanping*; Wang, Yue*
Angewandte Chemie International Edition, 2016, 55(50): 15589-15593

6.   The Impact of Interlayer Electronic Coupling on Charge Transport in Organic Semiconductors: A Case Study on Titanylphthalocyanine Single Crystals
Zhang, Zongpeng; Jiang, Lang; Cheng, Changli; Zhen, Yonggang*; Zhao, Guangyao; Geng, Hua; Yi, Yuanping*; Li, Liqiang; Dong, Huanli; Shuai, Zhigang; Hu, Wenping*
Angewandte Chemie International Edition, 2016, 55(17): 5206-5209

5.   Flexible n-Type High-Performance Thermoelectric Thin Films of Poly(nickel-ethylenetetrathiolate) Prepared by an Electrochemical Method
Sun, Yuanhui; Qiu, Lin; Tang, Liangpo; Geng, Hua; Wang, Hanfu; Zhang, Fengjiao; Huang, Dazhen; Xu, Wei*; Yue, Peng; Guan, Ying-shi; Jiao, Fei; Sun, Yimeng; Tang, Dawei; Di, Chong-an; Yi, Yuanping*; Zhu, Daoben*
Advanced Materials, 2016, 28(17): 3351-3358

4.   Developing Quinoidal Fluorophores with Unusually Strong Red/Near-Infrared Emission
Ren, Longbin; Liu, Feng; Shen, Xingxing; Zhang, Cheng; Yi, Yuanping*; Zhu, Xiaozhang*
Journal of the American Chemical Society, 2015, 137(35): 11294-11302

3.   Fine-Tuning of Crystal Packing and Charge Transport Properties of BDOPV Derivatives through Fluorine Substitution
Dou, Jin-Hu^#; Zheng, Yu-Qing^#; Yao, Ze-Fan; Yu, Zhi-Ao; Lei, Ting; Shen, Xingxing; Luo, Xu-Yi; Sun, Junliang; Zhang, Shi-Ding; Ding, Yi-Fan; Han, Guangchao; Yi, Yuanping*; Wang, Jie-Yu*; Pei, Jian*
Journal of the American Chemical Society, 2015, 137(50): 15947-15956

2.   A Cofacially Stacked Electron-Deficient Small Molecule with a High Electron Mobility of over 10 cm² V⁻¹ s⁻¹ in Air
Dou, Jin-Hu; Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Shen, Xingxing; Luo, Xu-Yi; Yu, Zhi-Ao; Zhang, Shi-Ding; Han, Guangchao; Wang, Zhi; Yi, Yuanping*; Wang, Jie-Yu; Pei, Jian*
Advanced Materials, 2015, 27(48): 8051-8055

1.   Tuning the Crystal Polymorphs of Alkyl Thienoacene via Solution Self-Assembly Toward Air-Stable and High-Performance Organic Field-Effect Transistors
He, Ping; Tu, Zeyi; Zhao, Guangyao; Zhen, Yonggang*; Geng, Hua; Yi, Yuanping*; Wang, Zongrui; Zhang, Hantang; Xu, Chunhui; Liu, Jie; Lu, Xiuqiang; Fu, Xiaolong; Zhao, Qiang; Zhang, Xiaotao; Ji, Deyang; Jiang, Lang; Dong, Huanli; Hu, Wenping*
Advanced Materials, 2015, 27(5): 825-830