Charge-transfer states and optical transitions at the pentacene-TiO2 interface

Pentacene molecules have recently been observed to form a well-ordered monolayer on the (110) surface of rutile TiO, with the molecules adsorbed lying flat, head to tail. With the geometry favorable for direct optical excitation and given its ordered character, this interface seems to provide an int...

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Autores: Ljungberg, Mathias P., Vänskä, O., Koval, Peter, Koch, S. W., Kira, M., Sánchez-Portal, Daniel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2017
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/176402
Acceso en línea:http://hdl.handle.net/10261/176402
Access Level:acceso abierto
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spelling Charge-transfer states and optical transitions at the pentacene-TiO2 interfaceLjungberg, Mathias P.Vänskä, O.Koval, PeterKoch, S. W.Kira, M.Sánchez-Portal, DanielPentacene molecules have recently been observed to form a well-ordered monolayer on the (110) surface of rutile TiO, with the molecules adsorbed lying flat, head to tail. With the geometry favorable for direct optical excitation and given its ordered character, this interface seems to provide an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the organic-inorganic interface. In this work, we theoretically investigate the structural and electronic properties of this system by means of ab initio calculations and compute its excitonic absorption spectrum. Molecular states appear in the band gap of the clean TiO surface, which enables charge-transfer excitations directly from the molecular HOMO to the TiO conduction band. The calculated optical spectrum shows a strong polarization dependence and displays excitonic resonances corresponding to the charge-transfer states, which could stimulate new experimental work on the optical response of this interface.This work was financed by the Deutsche Forschungsgemeinschaft (DFG) through the SFB 1083 project. MPL, DSP and PK also acknowledges support from Spanish MINECO (Grants No. MAT2013-46593-C6-2-P and MAT2016-78293-C6-4-R) and PK also acknowledges financial support from Fellows Guipuzcoa program from Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union.Peer ReviewedInstitute of Physics PublishingEuropean CommissionDiputación Foral de GuipúzcoaGerman Research FoundationMinisterio de Economía y Competitividad (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2019201920172019info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/176402reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-46593-C6-2-Pinfo:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-78293-C6-4-Rhttps://doi.org/10.1088/1367-2630/aa616dSíinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/1764022026-05-22T06:33:51Z
dc.title.none.fl_str_mv Charge-transfer states and optical transitions at the pentacene-TiO2 interface
title Charge-transfer states and optical transitions at the pentacene-TiO2 interface
spellingShingle Charge-transfer states and optical transitions at the pentacene-TiO2 interface
Ljungberg, Mathias P.
title_short Charge-transfer states and optical transitions at the pentacene-TiO2 interface
title_full Charge-transfer states and optical transitions at the pentacene-TiO2 interface
title_fullStr Charge-transfer states and optical transitions at the pentacene-TiO2 interface
title_full_unstemmed Charge-transfer states and optical transitions at the pentacene-TiO2 interface
title_sort Charge-transfer states and optical transitions at the pentacene-TiO2 interface
dc.creator.none.fl_str_mv Ljungberg, Mathias P.
Vänskä, O.
Koval, Peter
Koch, S. W.
Kira, M.
Sánchez-Portal, Daniel
author Ljungberg, Mathias P.
author_facet Ljungberg, Mathias P.
Vänskä, O.
Koval, Peter
Koch, S. W.
Kira, M.
Sánchez-Portal, Daniel
author_role author
author2 Vänskä, O.
Koval, Peter
Koch, S. W.
Kira, M.
Sánchez-Portal, Daniel
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv European Commission
Diputación Foral de Guipúzcoa
German Research Foundation
Ministerio de Economía y Competitividad (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
description Pentacene molecules have recently been observed to form a well-ordered monolayer on the (110) surface of rutile TiO, with the molecules adsorbed lying flat, head to tail. With the geometry favorable for direct optical excitation and given its ordered character, this interface seems to provide an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the organic-inorganic interface. In this work, we theoretically investigate the structural and electronic properties of this system by means of ab initio calculations and compute its excitonic absorption spectrum. Molecular states appear in the band gap of the clean TiO surface, which enables charge-transfer excitations directly from the molecular HOMO to the TiO conduction band. The calculated optical spectrum shows a strong polarization dependence and displays excitonic resonances corresponding to the charge-transfer states, which could stimulate new experimental work on the optical response of this interface.
publishDate 2017
dc.date.none.fl_str_mv 2017
2019
2019
2019
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/10261/176402
url http://hdl.handle.net/10261/176402
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-46593-C6-2-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-78293-C6-4-R
https://doi.org/10.1088/1367-2630/aa616d
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Institute of Physics Publishing
publisher.none.fl_str_mv Institute of Physics Publishing
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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