Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems

The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic descrip...

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Autores: Feliciano, Gustavo T., Sanz Navarro, Carlos, Coutinho-Neto, Mauricio Domingues, Ordejon, Pablo|||0000-0002-2353-2793, Scheicher, Ralph H., Reily Rocha, Alexandre|||0000-0001-8874-6947
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:195679
Acceso en línea:https://ddd.uab.cat/record/195679
https://dx.doi.org/urn:doi:10.1021/acs.jpcb.7b03475
Access Level:acceso abierto
Palabra clave:Atomistic simulations
Ballistic electron transport
DNA translocation
Electronic transport
Electronic transport properties
Electrostatic effect
Non-equilibrium Green's function
Quantum mechanics/molecular mechanics
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spelling Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large SystemsA QM/MM-NEGF ApproachFeliciano, Gustavo T.Sanz Navarro, CarlosCoutinho-Neto, Mauricio DominguesOrdejon, Pablo|||0000-0002-2353-2793Scheicher, Ralph H.Reily Rocha, Alexandre|||0000-0001-8874-6947Atomistic simulationsBallistic electron transportDNA translocationElectronic transportElectronic transport propertiesElectrostatic effectNon-equilibrium Green's functionQuantum mechanics/molecular mechanicsThe effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. In this work, we present a methodology that combines quantum mechanics/molecular mechanics methods (QM/MM) with the nonequilibrium Green's function framework to simulate the electronic transport properties of nanoscopic devices in the presence of solvents. As a case in point, we present further results for DNA translocation through a graphene nanopore. In particular, we take a closer look into general assumptions in a previous work. For this sake, we consider larger QM regions that include the first two solvation shells and investigate the effects of adding extra k-points to the NEGF calculations. The transverse conductance is then calculated in a prototype sequencing device in order to highlight the effects of the solvent. 22018-01-0120182018-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/195679https://dx.doi.org/urn:doi:10.1021/acs.jpcb.7b03475reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengAgència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2014/SGR-301Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2013-0295European Commission https://doi.org/10.13039/501100000780 676598Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 FIS2015-64886-C5-3-Popen accesshttp://purl.org/coar/access_right/c_abf2Aquest material està protegit per drets d'autor i/o drets afins. Podeu utilitzar aquest material en funció del que permet la legislació de drets d'autor i drets afins d'aplicació al vostre cas. Per a d'altres usos heu d'obtenir permís del(s) titular(s) de drets.https://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:1956792026-06-06T12:50:31Z
dc.title.none.fl_str_mv Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
A QM/MM-NEGF Approach
title Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
spellingShingle Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
Feliciano, Gustavo T.
Atomistic simulations
Ballistic electron transport
DNA translocation
Electronic transport
Electronic transport properties
Electrostatic effect
Non-equilibrium Green's function
Quantum mechanics/molecular mechanics
title_short Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
title_full Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
title_fullStr Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
title_full_unstemmed Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
title_sort Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems
dc.creator.none.fl_str_mv Feliciano, Gustavo T.
Sanz Navarro, Carlos
Coutinho-Neto, Mauricio Domingues
Ordejon, Pablo|||0000-0002-2353-2793
Scheicher, Ralph H.
Reily Rocha, Alexandre|||0000-0001-8874-6947
author Feliciano, Gustavo T.
author_facet Feliciano, Gustavo T.
Sanz Navarro, Carlos
Coutinho-Neto, Mauricio Domingues
Ordejon, Pablo|||0000-0002-2353-2793
Scheicher, Ralph H.
Reily Rocha, Alexandre|||0000-0001-8874-6947
author_role author
author2 Sanz Navarro, Carlos
Coutinho-Neto, Mauricio Domingues
Ordejon, Pablo|||0000-0002-2353-2793
Scheicher, Ralph H.
Reily Rocha, Alexandre|||0000-0001-8874-6947
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Atomistic simulations
Ballistic electron transport
DNA translocation
Electronic transport
Electronic transport properties
Electrostatic effect
Non-equilibrium Green's function
Quantum mechanics/molecular mechanics
topic Atomistic simulations
Ballistic electron transport
DNA translocation
Electronic transport
Electronic transport properties
Electrostatic effect
Non-equilibrium Green's function
Quantum mechanics/molecular mechanics
description The effects of the environment in nanoscopic materials can play a crucial role in device design. Particularly in biosensors, where the system is usually embedded in a solution, water and ions have to be taken into consideration in atomistic simulations of electronic transport for a realistic description of the system. In this work, we present a methodology that combines quantum mechanics/molecular mechanics methods (QM/MM) with the nonequilibrium Green's function framework to simulate the electronic transport properties of nanoscopic devices in the presence of solvents. As a case in point, we present further results for DNA translocation through a graphene nanopore. In particular, we take a closer look into general assumptions in a previous work. For this sake, we consider larger QM regions that include the first two solvation shells and investigate the effects of adding extra k-points to the NEGF calculations. The transverse conductance is then calculated in a prototype sequencing device in order to highlight the effects of the solvent.
publishDate 2018
dc.date.none.fl_str_mv 2
2018-01-01
2018
2018-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/195679
https://dx.doi.org/urn:doi:10.1021/acs.jpcb.7b03475
url https://ddd.uab.cat/record/195679
https://dx.doi.org/urn:doi:10.1021/acs.jpcb.7b03475
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agència de Gestió d'Ajuts Universitaris i de Recerca https://doi.org/10.13039/501100003030 2014/SGR-301
Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 SEV-2013-0295
European Commission https://doi.org/10.13039/501100000780 676598
Ministerio de Economía y Competitividad https://doi.org/10.13039/501100003329 FIS2015-64886-C5-3-P
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
repository.name.fl_str_mv
repository.mail.fl_str_mv
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