Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory

Molecular doping provides a route toward designing new organic compounds with improved performance for optoelectronics. Here, we investigate the p-type doping of crystalline diindenoperylene (DIP) with two recently proposed electron-accepting molecular dopants using many-body perturbation theory. Fo...

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Autores: Mansouri, Masoud, Koval, Peter, Sharifzadeh, Sahar, Sánchez-Portal, Daniel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/342578
Acceso en línea:http://hdl.handle.net/10261/342578
Access Level:acceso abierto
Palabra clave:Crystals
Quasiparticles and excitations
Energy
Molecules
Impurities
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spelling Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theoryMansouri, MasoudKoval, PeterSharifzadeh, SaharSánchez-Portal, DanielCrystalsQuasiparticles and excitationsEnergyMoleculesImpuritiesMolecular doping provides a route toward designing new organic compounds with improved performance for optoelectronics. Here, we investigate the p-type doping of crystalline diindenoperylene (DIP) with two recently proposed electron-accepting molecular dopants using many-body perturbation theory. For the pristine DIP crystal, the quasiparticle band structure and the optical absorption spectra are found in agreement with the experimental data. Using the same methodology, we then characterize the optical and electronic properties of the two doped DIP crystals. The bandgap of both doped crystals is narrowed considerably due to the formation of hybridized states at the valence band edge. Moreover, a hybrid unoccupied mid-gap band is created with a host–dopant charge-transfer characteristic, giving rise to broader absorption spectra and a much lower absorption onset as compared to pristine DIP. Our results highlight that the interaction and hybridization with the host environment, including many-body effects, must be carefully considered in order to identify appropriate molecular dopants for a given organic crystal.The authors acknowledge support from grant PID2019-107338RB-C66, funded by MCIN/AEI/10.13039/501100011033, from Eusko Jaurlaritza and UPV/EHU through grants IT1246-19 and IT1569-22. S.S. acknowledges funding from the U.S. National Science Foundation (NSF) under grant DMR-1847774.Peer reviewedAmerican Chemical SocietyMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Eusko JaurlaritzaUniversidad del País VascoNational Science Foundation (US)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242023info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/342578reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107338RB-C66Mansouri, Masoud; Koval, Peter; Sharifzadeh, Sahar; Sánchez-Portal, Daniel; 2023; Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory [Dataset]; American Chemical Society; https://doi.org/10.1021/acs.jpcc.3c03758https://doi.org/10.1021/acs.jpcc.3c03758Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3425782026-05-22T06:33:51Z
dc.title.none.fl_str_mv Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
spellingShingle Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
Mansouri, Masoud
Crystals
Quasiparticles and excitations
Energy
Molecules
Impurities
title_short Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_full Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_fullStr Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_full_unstemmed Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_sort Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
dc.creator.none.fl_str_mv Mansouri, Masoud
Koval, Peter
Sharifzadeh, Sahar
Sánchez-Portal, Daniel
author Mansouri, Masoud
author_facet Mansouri, Masoud
Koval, Peter
Sharifzadeh, Sahar
Sánchez-Portal, Daniel
author_role author
author2 Koval, Peter
Sharifzadeh, Sahar
Sánchez-Portal, Daniel
author2_role author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Eusko Jaurlaritza
Universidad del País Vasco
National Science Foundation (US)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Crystals
Quasiparticles and excitations
Energy
Molecules
Impurities
topic Crystals
Quasiparticles and excitations
Energy
Molecules
Impurities
description Molecular doping provides a route toward designing new organic compounds with improved performance for optoelectronics. Here, we investigate the p-type doping of crystalline diindenoperylene (DIP) with two recently proposed electron-accepting molecular dopants using many-body perturbation theory. For the pristine DIP crystal, the quasiparticle band structure and the optical absorption spectra are found in agreement with the experimental data. Using the same methodology, we then characterize the optical and electronic properties of the two doped DIP crystals. The bandgap of both doped crystals is narrowed considerably due to the formation of hybridized states at the valence band edge. Moreover, a hybrid unoccupied mid-gap band is created with a host–dopant charge-transfer characteristic, giving rise to broader absorption spectra and a much lower absorption onset as compared to pristine DIP. Our results highlight that the interaction and hybridization with the host environment, including many-body effects, must be carefully considered in order to identify appropriate molecular dopants for a given organic crystal.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/342578
url http://hdl.handle.net/10261/342578
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2019-107338RB-C66
Mansouri, Masoud; Koval, Peter; Sharifzadeh, Sahar; Sánchez-Portal, Daniel; 2023; Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory [Dataset]; American Chemical Society; https://doi.org/10.1021/acs.jpcc.3c03758
https://doi.org/10.1021/acs.jpcc.3c03758
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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