Strain modulated band gap of edge passivated armchair graphene nanoribbons

Xihong Peng; Selina Velasquez

doi:10.1063/1.3536481

Strain modulated band gap of edge passivated armchair graphene nanoribbons

Xihong Peng, Selina Velasquez

Research output: Contribution to journal › Article › peer-review

73 Scopus citations

Abstract

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.

Original language	English (US)
Article number	023112
Journal	Applied Physics Letters
Volume	98
Issue number	2
DOIs	https://doi.org/10.1063/1.3536481
State	Published - Jan 10 2011

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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title = "Strain modulated band gap of edge passivated armchair graphene nanoribbons",

abstract = "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.",

author = "Xihong Peng and Selina Velasquez",

note = "Funding Information: This work was supported by the Research Initiative Fund from Arizona State University (ASU) to Peng. The authors thank the computational resources: ASU Saguaro and National Center for Supercomputing Application (NCSA) Abe. Fu Tang and Paul Logan are acknowledged for the helpful discussions. Fu Tang is also greatly acknowledged and appreciated for the critical review of the manuscript.",

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N2 - 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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Strain modulated band gap of edge passivated armchair graphene nanoribbons

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