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dc.contributor.author
Nozaki, Daijiro
dc.contributor.author
Bustos Marun, Raul Alberto
dc.contributor.author
Cattena, Carlos Jose
dc.contributor.author
Cuniberti, Gianaurelio
dc.contributor.author
Pastawski, Horacio Miguel
dc.date.available
2023-01-30T18:15:19Z
dc.date.issued
2016-04-18
dc.identifier.citation
Nozaki, Daijiro; Bustos Marun, Raul Alberto; Cattena, Carlos Jose; Cuniberti, Gianaurelio; Pastawski, Horacio Miguel; An efficient coarse-grained approach for the electron transport through large molecular systems under dephasing environment; Springer; European Physical Journal B - Condensed Matter; 89; 4; 18-4-2016; 1-7
dc.identifier.issn
1434-6028
dc.identifier.uri
http://hdl.handle.net/11336/186166
dc.description.abstract
Dephasing effects in electron transport in molecular systems connected between contacts average out the quantum characteristics of the system, forming a bridge to the classical behavior as the size of the system increases. For the evaluation of the conductance of the molecular systems which have sizes within this boundary domain, it is necessary to include these dephasing effects. These effects can be calculated by using the D’Amato-Pastawski model. However, this method is computationally demanding for large molecular systems since transmission functions for all pairs of atomic orbitals need to be calculated. To overcome this difficulty, we develop an efficient coarse-grained model for the calculation of conductance of molecular junctions including decoherence. By analyzing the relationship between chemical potential and inter-molecular coupling, we find that the chemical potential drops stepwise in the systems with weaker inter-unit coupling. Using this property, an efficient coarse-grained algorithm which can reduce computational costs considerably without losing the accuracy is derived and applied to one-dimensional organic systems as a demonstration. This model can be used for the study of the orientation dependence of conductivity in various phases (amorphous, crystals, and polymers) of large molecular systems such as organic semiconducting materials.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Springer
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Molecular Electronics
dc.subject
Decoherent Transport
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D'Amato-Pastawski model
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Real Space Renormalization Group
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MESOSCOPIC AND NANOSCALE SYSTEMS
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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
An efficient coarse-grained approach for the electron transport through large molecular systems under dephasing environment
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-01-26T17:37:13Z
dc.identifier.eissn
1434-6036
dc.journal.volume
89
dc.journal.number
4
dc.journal.pagination
1-7
dc.journal.pais
Alemania
dc.journal.ciudad
Berlin
dc.description.fil
Fil: Nozaki, Daijiro. Technische Universität Dresden; Alemania. Universität Paderborn; Alemania
dc.description.fil
Fil: Bustos Marun, Raul Alberto. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Fisicoquímica; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
dc.description.fil
Fil: Cattena, Carlos Jose. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
dc.description.fil
Fil: Cuniberti, Gianaurelio. Technische Universität Dresden; Alemania
dc.description.fil
Fil: Pastawski, Horacio Miguel. Universidad Nacional de Córdoba. Facultad de Matemática, Astronomía y Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Física Enrique Gaviola. Universidad Nacional de Córdoba. Instituto de Física Enrique Gaviola; Argentina
dc.journal.title
European Physical Journal B - Condensed Matter
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1140/epjb/e2016-70013-y
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://doi.org/10.1140/epjb/e2016-70013-y
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