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dc.contributor.author
Mombrú, Dominique
dc.contributor.author
Romero, Mariano Andrés Romero
dc.contributor.author
Sandoval, Mario German
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Faccio Sgiorovello, Ricardo Juan
dc.contributor.author
Mombrú, Álvaro W.
dc.date.available
2020-04-13T15:19:47Z
dc.date.issued
2019-09-01
dc.identifier.citation
Mombrú, Dominique; Romero, Mariano Andrés Romero; Sandoval, Mario German; Faccio Sgiorovello, Ricardo Juan; Mombrú, Álvaro W.; Role of surface defects on the adsorption of poly(9-vinylcarbazole) on TiO2 using the monomer as a donor:acceptor model; Elsevier Science; Applied Surface Science; 487; 1-9-2019
dc.identifier.issn
0169-4332
dc.identifier.uri
http://hdl.handle.net/11336/102364
dc.description.abstract
In this report, we studied the interaction between 9-vinylcarbazole (VK) –i.e. the monomer of poly(9-vinylcarbazole) (PVK)- and a TiO2 (101) surface in order to shed some light in the interface phenomena of this promising fullerene-free donor:acceptor system as active layer for solar cells. Since the role of the TiO2 surface defects is the main concern of our study, we proceeded to simulate the adsorption of the molecule on TiO2 with oxygen or titanium atom vacancies and without any defect. All these systems were studied using First Principles calculations, utilizing Density Functional Theory (DFT). The adsorption energy of the VK monomer-TiO2 systems was favorable in all cases. The presence of vacancies in the TiO2 surface yielded modifications in the electronic properties: the difference between the LUMO level of VK and the conduction band of TiO2-O surface is only ~0.2 eV, thus allowing to infer a decrease in the energy barrier associated to the injection of electrons from VK monomer towards the TiO2-O surface. The charge density differences in all systems also revealed that the donor:acceptor model is plausible and concurs with previous results, suggesting promising features for potential application as a donor:acceptor systems in fullerene-free solar cells.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
SOLAR CELLS
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DONOR
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ACCEPTOR
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PVK
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TiO2
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DFT
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Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Role of surface defects on the adsorption of poly(9-vinylcarbazole) on TiO2 using the monomer as a donor:acceptor model
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-02-26T19:39:05Z
dc.journal.volume
487
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Mombrú, Dominique. Universidad de la República; Uruguay
dc.description.fil
Fil: Romero, Mariano Andrés Romero. Universidad de la República; Uruguay
dc.description.fil
Fil: Sandoval, Mario German. Universidad de la República; Uruguay. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
dc.description.fil
Fil: Faccio Sgiorovello, Ricardo Juan. Universidad de la República; Uruguay
dc.description.fil
Fil: Mombrú, Álvaro W.. Universidad de la República; Uruguay
dc.journal.title
Applied Surface Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0169433219315211
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.apsusc.2019.05.213
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