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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。


(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。


(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。


近期主要研究进展:

1.   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
 (Materials Views China 点评报道:
https://www.materialsviewschina.com/2020/05/45294)

2.   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

3.   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
(Journal of Materials Chemistry A HOT Papers)

4.   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

5.   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

6.   Origin of High Efficiencies for Thermally Activated Delayed Fluorescence OLEDs: Atomistic Insight into Molecular Orientation and Torsional Disorder
Hu, Taiping; Han, Guangchao; Tu, Zeyi; Duan, Ruihong; Yi, Yuanping*
Journal of Physical Chemistry C, 2018, 122(48): 27191-27197

7.   Rationalizing Small-Molecule Donor Design Toward High-Performance Organic Solar Cells: Perspective from Molecular Architectures
Han, Guangchao; Yi, Yuanping*
Advanced Theory and Simulations, 2018, 1(11): 1800091

8.   Terminal π-π Stacking Determines Three-Dimensional Molecular Packing and Isotropic Charge Transport in an A-π-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
(Journal of Materials Chemistry C HOT papers)

9.   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

10.  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