A step towards rational design of carbon nanobelts with tunable electronic properties

dc.contributor.author
George, Gibu
Stasyuk, Olga A.
Solà i Puig, Miquel
Stasyuk, Anton J.
dc.date.accessioned
2024-03-20T13:04:02Z
dc.date.available
2024-03-20T13:04:02Z
dc.date.issued
2023-11-21
dc.identifier.issn
2040-3364
dc.identifier.uri
http://hdl.handle.net/10256/24637
dc.description.abstract
Belt-shaped aromatic compounds are among the most attractive classes of radial π-conjugated nanocarbon molecules with unique physical and chemical properties. In this work, we computationally studied a number of all-carbon and heteroatom-bridged nanobelts, as well as their inclusion complexes with fullerene C60. Our results provide a useful guide for modulating the electronic properties of the nanobelts. An in-depth analysis of the ground and excited state properties of their complexes has allowed us to establish structure–property relationships and propose simple principles for the design of nanobelts with improved electron-donating properties suitable for photovoltaic applications
dc.description.sponsorship
We are grateful for financial support from the Spanish Ministerio de Ciencia e Innovación (Network RED2018-102815-T, project PID2020-113711GB-I00, and Juan de la Cierva contract IJC2019-039846-I to A. J. S.), the Catalan Conselleria de Recerca i Universitats of the Generalitat de Catalunya (project 2021SGR623 and contract 2020 FISDU 00345 to G. G.) and the University of Girona (María Zambrano fellowship REQ2021_C_31 to O. A. S.). A. J. S. gratefully acknowledges Poland's high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH) for providing computer facilities and support within computational grant no. PLG/2022/015756. Open Access funding provided thanks to the CSUC agreement with Royal Society of Chemistry (RSC)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
PID2020-113711GB-I00
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1039/D3NR04045C
dc.relation.ispartof
Nanoscale, 2023, vol. 15, núm. 43, p.17373-17385
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Attribution-NonCommercial 4.0 International
dc.rights.uri
http://creativecommons.org/licenses/by-nc/4.0/
dc.subject
Compostos aromàtics
Aromatic compounds
Nanotubs de carboni
Carbon nanotubes
dc.title
A step towards rational design of carbon nanobelts with tunable electronic properties
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.relation.projectID
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00/ES/DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO/
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
https://doi.org/10.1039/D3NR04045C
dc.identifier.idgrec
037468
dc.contributor.funder
Agencia Estatal de Investigación
dc.type.peerreviewed
peer-reviewed
dc.relation.FundingProgramme
Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020
dc.relation.ProjectAcronym
DISEÑO Y SINTESIS DE FULLERENOS PARA LA CONSTRUCCION DE CELDAS SOLARES HIBRIDAS DE PEROVSKITA Y FULERENOS D ALTO RENDIMIENTO. UN ENFOQUE EXPERIMENTAL Y COMPUTACIONAL SINERGICO
dc.identifier.eissn
2040-3372
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