Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons

Details Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons Spontaneous edge-defect formation and defect-induced conductance suppression in graphene nanoribbons

2010-08-31

arxiv.org/abs/1009.0022v2

Physical Review B 82(11), 115410 (2010)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

6 pages, 4 figures, to appear in PRB

Scientific paper

10.1103/PhysRevB.82.115410

We present a first-principles study of the migration and recombination of edge defects (carbon adatom and/or vacancy) and their influence on electrical conductance in zigzag graphene nanoribbons (ZGNRs). It is found that at room temperature, the adatom is quite mobile while the vacancy is almost immobile along the edge of ZGNRs. The recombination of an adatom-vacancy pair leads to a pentagon-heptagon ring defect structure having a lower energy than the perfect edge, implying that such an edge-defect can be formed spontaneously. This edge defect can suppresses the conductance of ZGNRs drastically, which provides some useful hints for understanding the observed semiconducting behavior of the fabricated narrow GNRs.

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