Scopus: 2 cites, Web of Science: 2 cites,
Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems : A QM/MM-NEGF Approach
Feliciano, Gustavo T. (Universidade Estadual Paulista (Brasil))
Sanz Navarro, Carlos (Institut Català de Nanociència i Nanotecnologia)
Coutinho-Neto, Mauricio Domingues (Universidade Federal do ABC)
Ordejón Rontomé, Pablo (Institut Català de Nanociència i Nanotecnologia)
Scheicher, Ralph H. (Uppsala University)
Rocha, Alexandre Reily (Universidade Estadual Paulista (Brasil))

Data: 2018
Resum: 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.
Nota: Número d'acord de subvenció AGAUR/2014/SGR-301
Nota: Número d'acord de subvenció MINECO/SEV-2013-0295
Nota: Número d'acord de subvenció EC/H2020/676598
Nota: Número d'acord de subvenció MINECO/FIS2015-64886-C5-3-P
Drets: Tots els drets reservats
Drets: Tots els drets reservats.
Llengua: Anglès.
Document: article ; recerca ; submittedVersion ; acceptedVersion
Matèria: Atomistic simulations ; Ballistic electron transport ; DNA translocation ; Electronic transport ; Electronic transport properties ; Electrostatic effect ; Non-equilibrium Green's function ; Quantum mechanics/molecular mechanics
Publicat a: Journal of Physical Chemistry B, Vol. 122, Núm. 2 (January 2018) , p. 485-492, ISSN 1520-5207

DOI: 10.1021/acs.jpcb.7b03475


Pre-print
12 p, 5.6 MB

Disponible a partir de: 2019-02-01
Post-print

El registre apareix a les col·leccions:
Documents de recerca > Documents dels grups de recerca de la UAB > Centres i grups de recerca (producció científica) > Ciències > Institut Català de Nanociència i Nanotecnologia (ICN2)
Articles > Articles de recerca
Articles > Articles publicats

 Registre creat el 2018-09-18, darrera modificació el 2018-10-17



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