Strain modulated band gap of edge passivated armchair graphene nanoribbons

Details Strain modulated band gap of edge passivated armchair graphene nanoribbons Strain modulated band gap of edge passivated armchair graphene nanoribbons

2011-02-01

arxiv.org/abs/1102.0314v1

Applied Physics Letters 98, 023112 (2011)

Physics

Computational Physics

2 tables, 4 figures

Scientific paper

First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly periodic zigzag variation under strain. For O and OH passivation, the zigzag patterns are significantly shifted by a modified quantum confinement due to the edges. In addition, the band gap of the O-passivated AGNRs experiences a direct-to-indirect transition with sufficient tensile strain (~5%). The indirect gap reduces to zero with further increased strain.

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