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.

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

Detailed Information:

Researcher ID: B-7025-2014

ORCID: 0000-0002-0052-9364

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

Representative Publications:

1.      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

2.      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

3.      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

4.      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

5.      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

6.      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

7.      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

8.      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

9.      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

10.   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

11.   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

12.   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

13.   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

14.   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

15.   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