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

Handle URI:
http://hdl.handle.net/10754/563913
Title:
Impact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory study
Authors:
Yang, Bing; Yi, Yuanping; Zhang, Cairong; Aziz, Saadullah Gary; Coropceanu, Veaceslav P.; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
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.
KAUST Department:
KAUST Solar Center (KSC); Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry C
Issue Date:
4-Dec-2014
DOI:
10.1021/jp5074076
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; KAUST Solar Center (KSC)

Full metadata record

DC FieldValue Language
dc.contributor.authorYang, Bingen
dc.contributor.authorYi, Yuanpingen
dc.contributor.authorZhang, Cairongen
dc.contributor.authorAziz, Saadullah Garyen
dc.contributor.authorCoropceanu, Veaceslav P.en
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-08-03T12:19:20Zen
dc.date.available2015-08-03T12:19:20Zen
dc.date.issued2014-12-04en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp5074076en
dc.identifier.urihttp://hdl.handle.net/10754/563913en
dc.description.abstractElectronic 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.titleImpact of electron delocalization on the nature of the charge-transfer states in model pentacene/C60 Interfaces: A density functional theory studyen
dc.typeArticleen
dc.contributor.departmentKAUST Solar Center (KSC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalThe Journal of Physical Chemistry Cen
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of TechnologyAtlanta, GA, United Statesen
dc.contributor.institutionState Key Laboratory of Supramolecular Structure and Materials, Jilin UniversityChangchun, Chinaen
dc.contributor.institutionInstitute of Chemistry, Chinese Academy of SciencesBeijing, Chinaen
dc.contributor.institutionDepartment of Applied Physics, Lanzhou University of TechnologyLanzhou, Gansu, Chinaen
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz UniversityJeddah, Saudi Arabiaen
kaust.authorBredas, Jean-Lucen
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