Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study

doi:10.1021/jp5074076

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	Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
	Yang, Bing 1,2; Yi, Yuanping 2,6; Zhang, Cai-Rong 2,5; Aziz, Saadullah G.4; Coropceanu, Veaceslav 2; Brédas, Jean-Luc 2,3,4
刊名	Journal of Physical Chemistry C
	2014-12-04
卷号	118 期号:48 页码:27648-27656
关键词	Charge transfer Heterojunctions Interface states Molecules Photovoltaic effects Charge separation mechanism Density functional theory studies Electron delocalization Electronic delocalization Intermolecular interactions Organic photovoltaic devices Photocurrent generations Time dependent density functional theory
ISSN号	19327447
DOI	10.1021/jp5074076
英文摘要	Electronic delocalization effects have been proposed to play a key role in photocurrent generation in organic photovoltaic devices. Here, we study the role of charge delocalization on the nature of the charge-transfer (CT) states in the case of model complexes consisting of several pentacene molecules and one fullerene (C60) molecule, which are representative of donor/acceptor heterojunctions. The energies of the CT states are examined by means of time-dependent density functional theory (TD-DFT) using the long-range-corrected functional, ωB97X, with an optimized range-separation parameter, ω. We provide a general description of how the nature of the CT states is impacted by molecular packing (i.e., interfacial donor/acceptor orientations), system size, and intermolecular interactions, features of importance in the understanding of the charge-separation mechanism. © 2014 American Chemical Society.
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	American Chemical Society
WOS记录号	WOS:000345891900005
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/113741]
专题	理学院
作者单位	1.State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun; 130012, China; 2.School of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta; GA; 30332-0400, United States; 3.Solar and Photovoltaic Engineering Research Center, Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology, Thuwal; 23955-6900, Saudi Arabia 4.Department of Chemistry, King Abdulaziz University, Jeddah; 21589, Saudi Arabia; 5.Department of Applied Physics, Lanzhou University of Technology, Lanzhou, Gansu; 730050, China; 6.Institute of Chemistry, Chinese Academy of Sciences, Beijing; 100190, China;
推荐引用方式 GB/T 7714	Yang, Bing,Yi, Yuanping,Zhang, Cai-Rong,et al. Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study[J]. Journal of Physical Chemistry C,2014,118(48):27648-27656.
APA	Yang, Bing,Yi, Yuanping,Zhang, Cai-Rong,Aziz, Saadullah G.,Coropceanu, Veaceslav,&Brédas, Jean-Luc.(2014).Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study.Journal of Physical Chemistry C,118(48),27648-27656.
MLA	Yang, Bing,et al."Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study".Journal of Physical Chemistry C 118.48(2014):27648-27656.