Strain effect on electronic structures of graphene nanoribbons : a first-principles study
Shi, Q. W.
Date of Issue2008
School of Materials Science and Engineering
We report a first-principles study on the electronic structures of deformed graphene nanoribbons (GNRs). Our theoretical results show that the electronic properties of zigzag GNRs are not sensitive to uniaxial strain, while the energy gap modification of armchair GNRs (AGNRs) as a function of uniaxial strain displays a nonmonotonic relationship with a zigzag pattern. The subband spacings and spatial distributions of the AGNRs can be tuned by applying an external strain. Scanning tunneling microscopy dI/dV maps can be used to characterize the nature of the strain states, compressive or tensile, of AGNRs. In addition, we find that the nearest neighbor hopping integrals between π-orbitals of carbon atoms are responsible for energy gap modification under uniaxial strain based on our tight binding approximation simulations.
The Journal of chemical physics
© 2008 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at: [DOI: http://dx.doi.org/10.1063/1.2958285]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.