中科院化学所易院平

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易院平，中科院化学所研究员。2002年本科毕业于中国科学技术大学，2008年博士毕业于中国科学院化学研究所，2008至2012年在美国佐治亚理工学院化学系进行博士后研究，2013年加入中科院化学所有机固体实验室，任研究员。从事有机功能材料光电性质的理论研究。已发表论文140余篇，论文总引次数超过3600次。

易院平 研究员
中国科学院化学研究所
地址：北京市中关村北一街2号
邮编：100190
办公室：6#1022
实验室：6#1020
电话：010-62631259
E-mail: ypyi(AT)iccas.ac.cn




本课题组致力于有机功能材料聚集态结构与光电机制的理论研究。
有机体系是由分子间弱相互作用结合而成，具有柔性的特点，使其电子态趋向局域化并深受周围环境和分子振动的影响，有机光电性质难以套用现有理论解释。我们的研究旨在通过发展和运用新的理论和计算方法，模拟有机功能分子自组装过程、聚集态结构以及电荷和激发态动力学，揭示有机光电新机制，建立可靠构效关系，为提高有机光电性能提供指导。



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