Band structure engineering of graphene by strain: First-principles calculations
- 25 August 2008
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 78 (7), 075435
- https://doi.org/10.1103/physrevb.78.075435
Abstract
We have investigated the electronic structure of graphene under different planar strain distributions using the first-principles pseudopotential plane-wave method and the tight-binding approach. We found that graphene with a symmetrical strain distribution is always a zero band-gap semiconductor and its pseudogap decreases linearly with the strain strength in the elastic regime. However, asymmetrical strain distributions in graphene result in opening of band gaps at the Fermi level. For the graphene with a strain distribution parallel to C-C bonds, its band gap continuously increases to its maximum width of 0.486 eV as the strain increases up to 12.2%. For the graphene with a strain distribution perpendicular to C-C bonds, its band gap continuously increases only to its maximum width of 0.170 eV as the strain increases up to 7.3%. The anisotropic nature of graphene is also reflected by different Poisson ratios under large strains in different directions. We found that the Poisson ratio approaches to a constant of 0.1732 under small strains but decreases differently under large strains along different directions.Keywords
This publication has 29 references indexed in Scilit:
- Valley-Contrasting Physics in Graphene: Magnetic Moment and Topological TransportPhysical Review Letters, 2007
- Substrate-induced bandgap opening in epitaxial grapheneNature Materials, 2007
- Spin-orbit gap of graphene: First-principles calculationsPhysical Review B, 2007
- Spin-orbit coupling in curved graphene, fullerenes, nanotubes, and nanotube capsPhysical Review B, 2006
- Intrinsic and Rashba spin-orbit interactions in graphene sheetsPhysical Review B, 2006
- Quantum Spin Hall Effect in GraphenePhysical Review Letters, 2005
- Two-dimensional gas of massless Dirac fermions in grapheneNature, 2005
- Experimental observation of the quantum Hall effect and Berry's phase in grapheneNature, 2005
- Two-dimensional atomic crystalsProceedings of the National Academy of Sciences, 2005
- Electric Field Effect in Atomically Thin Carbon FilmsScience, 2004