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dc.creatorDjurišić, Ivana
dc.creatorDražić, Miloš S.
dc.creatorTomović, Aleksandar Ž.
dc.creatorSpasenović, Marko
dc.creatorŠljivančanin, Željko
dc.creatorJovanović, Vladimir P.
dc.creatorZikić, Radomir
dc.date.accessioned2020-12-28T23:44:36Z
dc.date.available2020-12-28T23:44:36Z
dc.date.issued2021
dc.identifier.issn1439-4235
dc.identifier.issn1439-7641
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4044
dc.description.abstractFunctionalization of electrodes is a wide‐used strategy in various applications ranging from single‐molecule sensing and protein sequencing, to ion trapping, to desalination. We demonstrate, employing non‐equilibrium Green′s function formalism combined with density functional theory, that single‐species (N, H, S, Cl, F) termination of graphene nanogap electrodes results in a strong in‐gap electrostatic field, induced by species‐dependent dipoles formed at the electrode ends. Consequently, the field increases or decreases electronic transport through a molecule (benzene) placed in the nanogap by shifting molecular levels by almost 2 eV in respect to the electrode Fermi level via a field effect akin to the one used for field‐effect transistors. We also observed the local gating in graphene nanopores terminated with different single‐species atoms. Nitrogen‐terminated nanogaps (NtNGs) and nanopores (NtNPs) show the strongest effect. The in‐gap potential can be transformed from a plateau‐like to a saddle‐like shape by tailoring NtNG and NtNP size and termination type. In particular, the saddle‐like potential is applicable in single‐ion trapping and desalination devices.
dc.publisherWileyen
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200053/RS//en
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200017/RS//en
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//en
dc.relationSwiss National Science Foundation (SCOPES project No. 152406)en
dc.relationinfo:eu-repo/grantAgreement/EC/FP7/214840/EU//
dc.rightsrestrictedAccess
dc.sourceChemPhysChemen
dc.subjectGraphene
dc.subjectNanogaps
dc.subjectNon‐equilibrium Green′s functions
dc.subjectNitrogen‐terminated nanogaps (NtNGs)
dc.subjectNitrogen‐terminated nanopores (NtNPs)
dc.titleField Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Grapheneen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractДјуришић, Ивана; Шљиванчанин, Жељко; Јовановић, Владимир П.; Зикић, Радомир; Дражић, Милош С.; Спасеновић, Марко; Томовић, Aлександар Ж.;
dc.rights.holderWiley
dc.citation.volume22
dc.citation.spage336
dc.citation.epage341
dc.citation.rankM21~
dc.description.otherThe accepted, peer-reviewed version: [https://cer.ihtm.bg.ac.rs/handle/123456789/4048]
dc.description.otherThe submitted, pre-peer reviewed version: [https://cer.ihtm.bg.ac.rs/handle/123456789/4049]
dc.identifier.doi10.1002/cphc.202000771
dc.identifier.scopus2-s2.0-85097555438
dc.identifier.wos000599079400001
dc.type.versionpublishedVersion


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