General

Yuanping Yi

Institute of Chemistry, Chinese Academy of Sciences (ICCAS)

Principal Investigator, Professor

Website: http://yuanpingyi.iccas.ac.cn

E-mail: ypyi(AT)iccas.ac.cn

Address: Zhongguancun North First Street 2, ICCAS 6#1022, Beijing 100190, China

Phone: +86-10-62631259

Research Areas

Theoretical and Computational Chemistry, Organic Optoelectronics

Focusing on the basic physical processes of organic optoelectronic devices, we develop multiscale theoretical calculation and artificial intelligence methods to study the molecular and aggregation structures of organic functional materials and the dynamic processes of charged and excited states. We aim to reveal new mechanisms in organic optoelectronics, establish relationships between the material structures and photoelectric performances, and provide guidance for the molecular design and device optimization of high-performance organic optoelectronic materials.

Education & Work Experience

2012.12 to present, Institute of Chemistry, Chinese Academy of Sciences, Principal Investigator, Professor

2008.03-2012.11, Georgia Institute of Technology, Postdoctoral Fellow

2002.09-2008.01, Institute of Chemistry, Chinese Academy of Sciences, Ph.D. in Physical Chemistry

2000.09-2002.07, University of Science and Technology of China, B.S. in Electronic Science and Technology

1998.09-2002.07, University of Science and Technology of China, B.S. in Polymer Materials and Engineering

Publications

Detailed Information:

Researcher ID: B-7025-2014

ORCID: 0000-0002-0052-9364

Researchgate: https://www.researchgate.net/profile/Yuanping_Yi2

Representative Publications:

1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. 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

14. 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

15. 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

16. 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

17. 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

18. 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

19. 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

20. 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

Important Experimental Cooperation:

1. 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

2. 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

3. 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

4. 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

5. 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

6. 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

7. 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

8. 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

9. 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

10. 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

11. 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

12. 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

13. 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

14. 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

15. 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