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First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers
Ding-hao Hong,Li Chen,Qing-gang Kong,Hui Cao*
Author NameAffiliationE-mail
Ding-hao Hong Jiang Su Laboratory of Atmospheric Environment Monitoring and Pollution Control, Collaborative Center of Atmospheric Environment and Equipment Technology, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China  
Li Chen Jiang Su Laboratory of Atmospheric Environment Monitoring and Pollution Control, Collaborative Center of Atmospheric Environment and Equipment Technology, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China  
Qing-gang Kong Jiang Su Laboratory of Atmospheric Environment Monitoring and Pollution Control, Collaborative Center of Atmospheric Environment and Equipment Technology, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China  
Hui Cao* Jiang Su Laboratory of Atmospheric Environment Monitoring and Pollution Control, Collaborative Center of Atmospheric Environment and Equipment Technology, School of Environmental Science and Engineering, Nanjing University of Information Science and Technology, Nanjing 210044, China yccaoh@hotmail.com 
Abstract:
We perform density functional theory calculations to investigate the polaron pair (charge transfer state) photo-generation in donor-acceptor oligomer methyl-capped (4,7-benzo[2,1,3]thiadiazole-2,6-(4,4-bis (2-ethylhexyl)-4H-cyclopenta[1,2-b;3,4-b']dithiophene-4,7-benzo[2,1,3]thiadiazole)(CPDTBT).Results show that effective photo-generation of charge transfer state can happen in CPDTBT dimer when the group 4,7-benzo[2,1,3]thiadiazole (BT) in one monomer deviates against the conjugated plane (onset torsion angle is about 20°).The lower excitation energy (530 nm) can only generate the intramolecular excitonic state,while the higher excitation energy (370 nm) can generate the intermolecular charge transfer state,in good agreement with the experiment.Moreover,the mechanism of charge separation in CPDTBT oligomers is discussed.
Key words:  CPDTBT  Charge transfer state  Charge separation
FundProject:This work was supported by the National Natural Science Foundation of China (No.21473092), and the Jiangsu Province Production and Joint Innovation Fund-Prospective Joint Research Project (No. BY2014007-01).
共轭低聚物中光生分子间电荷转移态的第一性原理研究
洪顶豪,陈力,孔庆刚,曹晖*
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DOI:10.1063/1674-0068/31/cjcp1707151
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