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- 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)
- HeesooPark; 이진용
- 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
- Files in This Item:
- There are no files associated with this item.
- Appears in Collections:
- 7. KISTI 연구성과 > 학술지 발표논문
