Graphene based dots and antidots: A comparative study from first principles

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dc.contributor.authorCui, X. Y.
dc.contributor.authorLi, Li (Lily)
dc.contributor.authorZheng, Rongkun
dc.contributor.authorLiu, Zongwen
dc.contributor.authorStampfl, Catherine M
dc.contributor.authorRinger, Simon P.
dc.date.accessioned2015-12-13T22:18:05Z
dc.date.issued2013
dc.date.updated2016-02-24T10:04:03Z
dc.description.abstractGraphene based quantum dots and antidots are two nanostructures of primary importance for their fundamental physics and technological applications, particularly in the emerging field of graphenebased nanoelectronics and nanospintronics. Herein, based on first principles density functional theory calculations, we report a comparative study on the electronic structure of these two structurally complementary entities, where the bandgap opening, edge magnetism and the role of hydrogenation are investigated. Our results show the diversity of electronic structures of various dots and antidots, whose properties are sensitive to the edge detailed geometry (including size and shape and edge type). Hydrogen passivation plays an essential roal in affecting the related properties, in particular, it leads to larger bandgap values and suppress the edge magnetism. The frontier orbital analysis is employed to rationalize and compare the complicated nature of dots and antidots. Based on the specific geometrical consideration and the total energy competition of the ground antiferromagnetic and the ferromagnetic states, some magnetic structures (the unpassivated 42- atom-antidot and 54-atom-dot) are proposed to be useful as magnetic switches.
dc.identifier.issn1533-4880
dc.identifier.urihttp://hdl.handle.net/1885/71474
dc.publisherAmerican Scientific Publishers
dc.sourceJournal of Nanoscience and Nanotechnology
dc.subjectKeywords: Antidots; Ferromagnetic state; First-principles density functional theory; Frontier orbital analysis; Fundamental physics; Geometrical considerations; Hydrogen passivation; Technological applications; Antiferromagnetism; Density functional theory; Electro Bandgap; Density functional theory; Graphene dots and antidots; Magnetic ordering
dc.titleGraphene based dots and antidots: A comparative study from first principles
dc.typeJournal article
local.bibliographicCitation.issue2
local.bibliographicCitation.lastpage1255
local.bibliographicCitation.startpage1251
local.contributor.affiliationCui, X. Y., University of Sydney
local.contributor.affiliationLi, Li (Lily), College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationZheng, Rongkun, University of Sydney
local.contributor.affiliationLiu, Zongwen, University of Sydney
local.contributor.affiliationStampfl, Catherine M, University of Sydney
local.contributor.affiliationRinger, Simon P., University of Sydney
local.contributor.authoremailu5408226@anu.edu.au
local.contributor.authoruidLi, Li (Lily), u5408226
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor020406 - Surfaces and Structural Properties of Condensed Matter
local.identifier.absseo970102 - Expanding Knowledge in the Physical Sciences
local.identifier.ariespublicationU3488905xPUB2732
local.identifier.citationvolume13
local.identifier.doi10.1166/jnn.2013.6118
local.identifier.scopusID2-s2.0-84876210101
local.identifier.uidSubmittedByU3488905
local.type.statusPublished Version

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