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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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代表性论文：

1.   Energetic Disorder in A-D-A Type Acceptors for Organic Photovoltaics: Fused-Ring vs. Nonfused-Ring Systems
Han, Guangchao; Zeng, Yan; Yi, Yuanping*
Advanced Materials, 2026, 38(18): e23666

2.   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

3.   A Simple Yet Effective Descriptor for Predicting the Glass Transition Temperature of Y-Series Acceptors
Shu, Wenchao; Han, Guangchao*; Yi, Yuanping*
Journal of Physical Chemistry Letters, 2025, 16(50): 12735-12740

4.   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

5.   Toward High-Efficiency All-Polymer Solar Cells Based on Polymerized Small-Molecule Acceptors: The Role of Interplay between Intra-Chain and Inter-Chain Couplings
Zhang, Yaogang; Ning, Lu; Han, Guangchao*; Yi, Yuanping*
Science China Chemistry, 2025, 68(9): 4115-4124

6.   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

7.   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

8.   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

9.   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

10.   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

11.   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

12.   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

14.   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

15.   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