Mechanical and Electrical Monitoring in the Dynamics of Twisted Phosphorene Nanoflakes on 2D Monolayers

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dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridCiraci, Salim/0000-0001-8023-9860
dc.authoridUzengi Akturk, olcay/0000-0002-0482-6526
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorGorkan, T.
dc.contributor.authorKadioglu, Y.
dc.contributor.authorAkturk, O. Uzengi
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.contributor.authorCiraci, S.
dc.date.accessioned2024-09-29T16:00:59Z
dc.date.available2024-09-29T16:00:59Z
dc.date.issued2019
dc.departmentKarabük Üniversitesien_US
dc.description.abstractWe investigated the rotational and translational dynamics of hydrogen-passivated, black phosphorene and blue phosphorene nanoflakes of diverse size and geometry anchored to graphene, black phosphorene, blue phosphorene, and MoS2 monolayer substrates. The optimized attractive interaction energy between each nanoflake and monolayer substrates are harmonic for small angular displacements, leading to libration frequencies. We showed that the relevant dynamical parameters and resulting libration frequencies, which vary with the size/geometry of nanoflakes, as well as with the type of substrate, can be monitored by charging, external electric field, pressure, and also by a molecule anchored to the flake. The optimized energy profiles and energy barriers thereof have been calculated in translational and in large angle rotational dynamics. Owing to the weak interaction between the flakes and monolayers the energy barriers are particularly small for incommensurate systems and can renders nearly frictionless rotation and translation, which is crucial for nanoscale mechanics. Even if small for particular combined nanoflake + monolayer heterostructures, the energy band gaps exhibit variations with angular and linear displacements of nanoflakes. However, these band gaps undergo considerable reduction under pressure. With tunable dynamics, electronic structure, and low friction coefficients, individual or periodically repeating nanoflakes on a monolayer substrate constitute critical composite structures offering the design of novel detectors, nanomechanical, electromechanical, and electronic devices.en_US
dc.description.sponsorshipTUBITAK [116F059]; Academy of Sciences of Turkey TUBAen_US
dc.description.sponsorshipThe computational resources are provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).This research was supported by the TUBITAK under Project No. 116F059. S.C. acknowledges financial support from the Academy of Sciences of Turkey TUBA.en_US
dc.identifier.doi10.1021/acs.jpcc.9b09135
dc.identifier.endpage30713en_US
dc.identifier.issn1932-7447
dc.identifier.issn1932-7455
dc.identifier.issue50en_US
dc.identifier.scopus2-s2.0-85076527446en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage30704en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.9b09135
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5477
dc.identifier.volume123en_US
dc.identifier.wosWOS:000503919500074en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmer Chemical Socen_US
dc.relation.ispartofJournal of Physical Chemistry Cen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTotal-Energy Calculationsen_US
dc.subjectTransitionen_US
dc.subjectHeterostructuresen_US
dc.subjectFunctionalizationen_US
dc.subjectTransistorsen_US
dc.subjectMoleculesen_US
dc.subjectFrictionen_US
dc.subjectLayersen_US
dc.subjectFilmsen_US
dc.subjectWearen_US
dc.titleMechanical and Electrical Monitoring in the Dynamics of Twisted Phosphorene Nanoflakes on 2D Monolayersen_US
dc.typeArticleen_US

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