| 共轭低聚物中光生分子间电荷转移态的第一性原理研究 |
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| 引用本文： | 洪顶豪,陈力,孔庆刚,曹晖. 共轭低聚物中光生分子间电荷转移态的第一性原理研究[J]. 化学物理学报, 2018, 31(2): 171-176 |
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| 作者姓名： | 洪顶豪 陈力 孔庆刚 曹晖 |
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| 作者单位： | 南京信息工程大学环境科学与工程学院, 江苏省大气环境与污染控制重点实验室, 大气环境与装备技术协同中心, 南京 210044,南京信息工程大学环境科学与工程学院, 江苏省大气环境与污染控制重点实验室, 大气环境与装备技术协同中心, 南京 210044,南京信息工程大学环境科学与工程学院, 江苏省大气环境与污染控制重点实验室, 大气环境与装备技术协同中心, 南京 210044,南京信息工程大学环境科学与工程学院, 江苏省大气环境与污染控制重点实验室, 大气环境与装备技术协同中心, 南京 210044 |
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| 基金项目： | 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). |
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| 摘 要： |
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| 收稿时间： | 2017-07-27 |
| 修稿时间： | 2017-09-27 |
First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers |
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| Ding-hao Hong,Li Chen,Qing-gang Kong and Hui Cao. First Principles Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers[J]. Chinese Journal of Chemical Physics, 2018, 31(2): 171-176 |
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| Authors: | Ding-hao Hong Li Chen Qing-gang Kong Hui Cao |
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| Affiliation: | 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,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,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 and 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 |
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| 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. |
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| Keywords: | CPDTBT Charge transfer state Charge separation |
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