Effects of static charging and exfoliation of layered crystals

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage045121-7en_US
dc.citation.issueNumber4en_US
dc.citation.spage045121-1en_US
dc.citation.volumeNumber85en_US
dc.contributor.authorTopsakal, M.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T09:48:52Z
dc.date.available2016-02-08T09:48:52Z
dc.date.issued2012en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractUsing a first-principle plane-wave method we investigate the effects of static charging on the structural, electronic, and magnetic properties of suspended, single-layer graphene, graphane, fluorographene, BN, and MoS 2 in a honeycomb structure. The limitations of periodic boundary conditions in the treatment of negatively charged layers are clarified. Upon positive charging, the band gaps between the conduction and valence bands increase, but the single-layer nanostructures become metallic owing to the Fermi level dipping below the maximum of valence band. Moreover, their bond lengths increase, leading to phonon softening. As a result, the frequencies of Raman active modes are lowered. A high level of positive charging leads to structural instabilities in single-layer nanostructures, since their specific phonon modes attain imaginary frequencies. Similarly, excess positive charge is accumulated at the outermost layers of metallized BN and MoS 2 sheets comprising a few layers. Once the charging exceeds a threshold value, the outermost layers are exfoliated. Charge relocation and repulsive force generation are in compliance with classical theories. © 2012 American Physical Society.en_US
dc.identifier.doi10.1103/PhysRevB.85.045121en_US
dc.identifier.eissn2469-9969
dc.identifier.issn2469-9950
dc.identifier.urihttp://hdl.handle.net/11693/21621
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.85.045121en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.subject36.40.Waen_US
dc.subject31.15.A−en_US
dc.subject73.20.−ren_US
dc.subject81.05.ueen_US
dc.titleEffects of static charging and exfoliation of layered crystalsen_US
dc.typeArticleen_US

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Institute of Materials Science and Nanotechnology (UNAM)
Department of Physics