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- dc.contributor.author
- HeesooPark
- dc.contributor.author
- 이진용
- dc.date.accessioned
- 2019-08-28T07:41:09Z
- dc.date.available
- 2019-08-28T07:41:09Z
- dc.date.issued
- 2012-08-23
- dc.identifier.issn
- 1932-7447
- dc.identifier.uri
- https://repository.kisti.re.kr/handle/10580/14044
- dc.description.abstract
-
Theinfluenceofpyridineadsorptionandthe
appliedelectricfieldonthebandstructureandmetallicityof
zigzaggraphenenanoribbons(ZGNRs)wasinvestigatedby
usingdensityfunctionaltheory(DFT)calculations.The
semiconductingZGNRsbecamehalf-metallicorremained
semiconductingdependingontheconfigurationofN?C
covalentbondsbetweenpyridineandtheoutermostCatomof
theZGNRs.Inaddition,thebandgapoftheandspin
statesoftheZGNRscouldbetunedbynoncovalentbonds.
ThiseffectwasenhancedwhenBF3wasintroduced
simultaneouslyattheoppositeedge.Theappliedexternal
electricfieldalsomodulatedthebandstructuresofthe
ZGNRs,makingthemhalf-metallicorsemiconductingtosomeextent.Thesefeaturessuggestthatthewell-arrangedadsorption
ofpyridineandBF3couldbeusedtotunethebandstructuresofnanoscaleelectronicdevicesbasedongraphene.
- dc.language
- eng
- dc.relation.ispartofseries
- Thejournalofphysicalchemistry.C,NanomaterialsandInterfaces
- dc.title
- Tuning of the Band Structures of Zigzag Graphene Nanoribbons by an Electric Field and Adsorption of Pyridine and BF3: A DFT Study
- dc.citation.number
- 37
- dc.citation.startPage
- 20054
- dc.citation.volume
- 116
- dc.subject.keyword
- GrapheneNanoribbons
- dc.subject.keyword
- BandStructure
- dc.subject.keyword
- PyridineandBF3
- Appears in Collections:
- 7. KISTI 연구성과 > 학술지 발표논문
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