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

Additional details on convergence tests, electronic structure of the isolated molecules and pristine crystals at the mean-field level, geometry optimization and charge population analysis, and results obtained from the PBE0 hybrid functional.

Detalles Bibliográficos
Autores: Mansouri, Masoud, Koval, Peter, Sharifzadeh, Sahar, Sánchez-Portal, Daniel
Tipo de recurso: conjunto de datos
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:10261/342579
Acceso en línea:http://hdl.handle.net/10261/342579
Access Level:acceso abierto
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spelling Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theoryMansouri, MasoudKoval, PeterSharifzadeh, SaharSánchez-Portal, DanielAdditional details on convergence tests, electronic structure of the isolated molecules and pristine crystals at the mean-field level, geometry optimization and charge population analysis, and results obtained from the PBE0 hybrid functional.Peer reviewedAmerican Chemical SocietyConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242023info:eu-repo/semantics/datasethttp://purl.org/coar/resource_type/c_ddb1Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/342579reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésMansouri, Masoud; Koval, Peter; Sharifzadeh, Sahar; Sánchez-Portal, Daniel. Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory. https://doi.org/10.1021/acs.jpcc.3c03758. http://hdl.handle.net/10261/342578Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3425792026-05-22T06:33:51Z
dc.title.none.fl_str_mv Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
spellingShingle Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
Mansouri, Masoud
title_short Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_full Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_fullStr Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_full_unstemmed Supporting Information: Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory
title_sort Supporting Information: 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 Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Additional details on convergence tests, electronic structure of the isolated molecules and pristine crystals at the mean-field level, geometry optimization and charge population analysis, and results obtained from the PBE0 hybrid functional.
publishDate 2023
dc.date.none.fl_str_mv 2023
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/dataset
http://purl.org/coar/resource_type/c_ddb1
Publisher's version
info:eu-repo/semantics/publishedVersion
format dataset
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/342579
url http://hdl.handle.net/10261/342579
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Mansouri, Masoud; Koval, Peter; Sharifzadeh, Sahar; Sánchez-Portal, Daniel. Molecular doping in the organic semiconductor diindenoperylene: Insights from many-body perturbation theory. https://doi.org/10.1021/acs.jpcc.3c03758. http://hdl.handle.net/10261/342578
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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