Based on the density functional theory approach we explore the chances endured by energy gap (EG) of emiconducting (armchair) graphene nanoribbons (AGNRs) when Stone-Wales (SW) defects are placed inside their lattices. Our results show that the AGNRs, which belong to the 3m+23m+2 family experience an increase in their EG value. On the other hand, those belonging to 3m and 3m+13m+1 families experience decrease in their EG. The maximum observed EG for pristine and distorted ribbons were ∼∼ 2.6 and ∼∼ 1.6 eV, respectively. Our results can be useful to understand the semiconducting properties of wider graphene nanoribbons which are already available experimentally.

Band gap engineering of graphene through quantum confinement and edge distortions

CARINI, Manuela;
2016

Abstract

Based on the density functional theory approach we explore the chances endured by energy gap (EG) of emiconducting (armchair) graphene nanoribbons (AGNRs) when Stone-Wales (SW) defects are placed inside their lattices. Our results show that the AGNRs, which belong to the 3m+23m+2 family experience an increase in their EG value. On the other hand, those belonging to 3m and 3m+13m+1 families experience decrease in their EG. The maximum observed EG for pristine and distorted ribbons were ∼∼ 2.6 and ∼∼ 1.6 eV, respectively. Our results can be useful to understand the semiconducting properties of wider graphene nanoribbons which are already available experimentally.
Graphene; Nanoribbons; Density functional theory
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11770/145043
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