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공공누리This item is licensed Korea Open Government License

Title
Tuning of the Band Structures of Zigzag Graphene Nanoribbons by an Electric Field and Adsorption of Pyridine and BF3: A DFT Study
Author(s)
HeesooPark이진용
Publication Year
2012-08-23
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.
Keyword
GrapheneNanoribbons; BandStructure; PyridineandBF3
Journal Title
Thejournalofphysicalchemistry.C,NanomaterialsandInterfaces
Citation Volume
116
ISSN
1932-7447
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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14044
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