TY - JOUR
T1 - Configuration-dependent geometric and electronic properties of bilayer graphene nanoribbons
AU - Chang, Shen Lin
AU - Wu, Bi Ru
AU - Wong, Jen Hsien
AU - Lin, Ming Fa
N1 - Funding Information:
We thank the Physics Division, National Center for Theoretical Sciences (South) , and the Nation Science Council of Taiwan under Grants NSC 102-2112-M-182-002-MY3 and NSC 102-2112-M-006-007-MY3 for monetary support.
PY - 2014/10
Y1 - 2014/10
N2 - Configuration-dependent geometric and electronic structures of bilayer zigzag graphene nanoribbons are investigated by first-principles calculations. These properties are dominated by the stacking configurations, interlayer edge-edge interactions, spin arrangements, and ribbon widths. The optimal configuration exists between the AA and ABα ( AA′ and ABβ) stackings, mainly owing to the competition of the stacking and quantum confinement effects. The interlayer edge-edge interactions lead to the destruction or creation of magnetism and cause the AA-stacked system to exhibit a pair of metallic linear bands. However, other stacked nanoribbons are exclusively indirect- or direct-gap semiconductors. The splitting of spin-up and spin-down states could be induced by different magnetic environments. The band-edge states, with a high density of states, are sensitive to changes in the relative displacement.
AB - Configuration-dependent geometric and electronic structures of bilayer zigzag graphene nanoribbons are investigated by first-principles calculations. These properties are dominated by the stacking configurations, interlayer edge-edge interactions, spin arrangements, and ribbon widths. The optimal configuration exists between the AA and ABα ( AA′ and ABβ) stackings, mainly owing to the competition of the stacking and quantum confinement effects. The interlayer edge-edge interactions lead to the destruction or creation of magnetism and cause the AA-stacked system to exhibit a pair of metallic linear bands. However, other stacked nanoribbons are exclusively indirect- or direct-gap semiconductors. The splitting of spin-up and spin-down states could be induced by different magnetic environments. The band-edge states, with a high density of states, are sensitive to changes in the relative displacement.
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U2 - 10.1016/j.carbon.2014.06.019
DO - 10.1016/j.carbon.2014.06.019
M3 - Article
AN - SCOPUS:84905667203
SN - 0008-6223
VL - 77
SP - 1031
EP - 1039
JO - Carbon
JF - Carbon
ER -