Band Gap Opening by Two-Dimensional Manifestation of Peierls Instability in Graphene

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Using first-principles calculations of graphene having high-symmetry distortion or defects, we investigate band gap opening by chiral symmetry breaking, or intervalley mixing, in graphene and show an intuitive picture of understanding the gap opening in terms of local bonding and antibonding hybridizations. We Identify that the gap opening by chiral symmetry breaking in honeycomb lattices is an ideal two-dimensional (2D) extension of the Peierls metal-insulator transition in 11) linear lattices. We show that the spontaneous Kekule distortion, a 2D version of the Peierls distortion, takes place in biaxially strained graphene, leading to structural failure. We also show that the gap opening in graphene antidots and armchair nanoribbons, which has been usually attributed to quantum confinement effects, can be understood with the chiral symmetry breaking.
Publisher
AMER CHEMICAL SOC
Issue Date
2011-04
Language
English
Article Type
Article
Citation

ACS NANO, v.5, no.4, pp.2964 - 2969

ISSN
1936-0851
DOI
10.1021/nn1035894
URI
http://hdl.handle.net/10203/280255
Appears in Collection
PH-Journal Papers(저널논문)
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