引用本文:
【打印本页】   【HTML】   【下载PDF全文】   查看/发表评论  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 124次   下载 24  
分享到: 微信 更多
First Principle Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers
Hui Cao
作者单位E-mail
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, P.R. China yccaoh@hotmail.com 
摘要:
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). We 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 20o). 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.
关键词:  none
DOI:
分类号:
基金项目:
First Principle Probing of Photo-Generated Intermolecular Charge Transfer State in Conjugated Oligomers
Hui Cao
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). We 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 20o). 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:  none