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A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent
Sao Paulo State Univ UNESP, Inst Theoret Phys, Sao Paulo, Brazil.;CSIC, Catalan Inst Nanosci & Nanotechnol ICN2, Campus UAB, Barcelona 08193, Spain.;BIST, Campus UAB, Barcelona 08193, Spain.;RMIT Univ, Sch Engn, Adv Mfg & Fabricat, Melbourne, Vic 3000, Australia..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-5397-7753
Sao Paulo State Univ UNESP, Inst Theoret Phys, Sao Paulo, Brazil..
Sao Paulo State Univ UNESP, Inst Chem, Araraquara, SP, Brazil.;Max Planck Inst Kohlenforsch, Dept Mol Theory & Spect, Kaiser Wilhelm Pl 1,PLZ 45470, Mulheim, Nordrhein Westf, Germany..
2022 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 24, no 39, p. 24404-24412Article in journal (Refereed) Published
Abstract [en]

Theoretical works addressing electronic nano-devices operating in an aqueous environment often neglect solvent effects. In order to assess the role played by the polarization effects on the electronic transport properties of solvated graphene, for example in possible bio-sensing applications, we have used here a combination of polarizable force-field molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) approach, density functional theory, and non-equilibrium Green's function method. We considered different solvation conditions, the presence of defects in graphene, as well as various choices for the partitions between the quantum and classical regions in QM/MM, in which we explicitly account for polarization effects. Our results show that the polarization effects on graphene lead to changes in the structure of interfacial water molecules which are more pronounced in the vicinity of defects. The presence of water leads to increased scattering due to the long-range charge interactions with graphene. At the same time, changes in the conductance due to polarization or salt concentration are found to be small, paving the way for robust electronic nano-devices operating in aqueous environments.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2022. Vol. 24, no 39, p. 24404-24412
National Category
Physical Chemistry Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-487247DOI: 10.1039/d2cp02474hISI: 000862872400001PubMedID: 36189627OAI: oai:DiVA.org:uu-487247DiVA, id: diva2:1708211
Funder
Swedish Research Council, 2017-04627Available from: 2022-11-03 Created: 2022-11-03 Last updated: 2022-11-03Bibliographically approved

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Scheicher, Ralph H.

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