Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers

Handle URI:
http://hdl.handle.net/10754/563247
Title:
Interplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymers
Authors:
Lima, Igo T.; Risko, Chad; Aziz, Saadullah Gary; Da Silva Filho, Demétrio A Da Silva; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Donor-acceptor π-conjugated copolymers are of interest for a wide range of electronic applications, including field-effect transistors and solar cells. Here, we present a density functional theory (DFT) study of the impact of varying the conjugation pathway on the geometric, electronic, and optical properties of donor-acceptor systems. We consider both linear ("in series"), traditional conjugation among the donor-acceptor moieties versus structures where the acceptor units are appended orthogonally to the linear, donor-only conjugated backbone. Long-range-corrected hybrid functionals are used in the investigation with the values of the tuned long-range separation parameters providing an estimate of the extent of conjugation as a function of the oligomer architecture. Considerable differences in the electronic and optical properties are determined as a function of the nature of the conjugation pathway, features that should be taken into account in the design of donor-acceptor copolymers.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Solar Center (KSC); Materials Science and Engineering Program
Publisher:
Royal Society of Chemistry (RSC)
Journal:
J. Mater. Chem. C
Issue Date:
2014
DOI:
10.1039/c4tc01264j
Type:
Article
ISSN:
20507534
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.authorLima, Igo T.en
dc.contributor.authorRisko, Chaden
dc.contributor.authorAziz, Saadullah Garyen
dc.contributor.authorDa Silva Filho, Demétrio A Da Silvaen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2015-08-03T11:44:02Zen
dc.date.available2015-08-03T11:44:02Zen
dc.date.issued2014en
dc.identifier.issn20507534en
dc.identifier.doi10.1039/c4tc01264jen
dc.identifier.urihttp://hdl.handle.net/10754/563247en
dc.description.abstractDonor-acceptor π-conjugated copolymers are of interest for a wide range of electronic applications, including field-effect transistors and solar cells. Here, we present a density functional theory (DFT) study of the impact of varying the conjugation pathway on the geometric, electronic, and optical properties of donor-acceptor systems. We consider both linear ("in series"), traditional conjugation among the donor-acceptor moieties versus structures where the acceptor units are appended orthogonally to the linear, donor-only conjugated backbone. Long-range-corrected hybrid functionals are used in the investigation with the values of the tuned long-range separation parameters providing an estimate of the extent of conjugation as a function of the oligomer architecture. Considerable differences in the electronic and optical properties are determined as a function of the nature of the conjugation pathway, features that should be taken into account in the design of donor-acceptor copolymers.en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleInterplay of alternative conjugated pathways and steric interactions on the electronic and optical properties of donor-acceptor conjugated polymersen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Solar Center (KSC)en
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalJ. Mater. Chem. Cen
dc.contributor.institutionSchool of Chemistry and Biochemistry, Center for Organic Photonics and Electronics, Georgia Institute of TechnologyAtlanta, GA, United Statesen
dc.contributor.institutionInstitute of Physics, University of BrasiliaBrasilia, Brazilen
dc.contributor.institutionDepartment of Chemistry, King Abdulaziz UniversityJeddah, Saudi Arabiaen
dc.contributor.institutionDepartment of Chemistry, University of KentuckyLexington, KY, United Statesen
kaust.authorBredas, Jean-Lucen
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