理论和计算化学、有机光电子学

面向有机光电子器件基本物理过程，发展多尺度理论计算和人工智能方法，研究有机光电功能分子及聚集态结构、电荷和激发态动力学过程，揭示有机光电新机理，建立材料结构与光电性能之间关系，指导高性能有机光电材料分子设计和器件优化。

每年招收1-2名硕士/博士研究生。

常年招收本科生、联合培养研究生、博士后以及项目聘用人员。

欢迎具有化学、物理学、材料和计算机科学背景的有志青年加入研究团队！

2012.12至今，中国科学院化学研究所，研究员

2008.03-2012.11，美国佐治亚理工学院，博士后

2002.09-2008.01，中国科学院化学研究所，物理化学博士学位

2000.09-2002.07，中国科学技术大学，计算机科学与技术双学士学位

1998.09-2002.07，中国科学技术大学，高分子材料与工程学士学位

详细信息：

Researcher ID: B-7025-2014

ORCID: 0000-0002-0052-9364

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

代表性论文：

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