Tuning the gap in bilayer graphene using chemical functionalization: Density functional calculations

2008/02/29 by D. W. Boukhvalov, Danil W. Boukhvalov, M. I. Katsnelson
Chemistry · Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Band gap #Bilayer #Bilayer graphene #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Dopant #Doping #Graphene #Graphene research and applications #Graphite #Materials science #Membrane #Molecular Junctions and Nanostructures #Nanotechnology #Optoelectronics #Physical chemistry #Surface modification #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.78.085413

published as Phys. Rev. B 78, 085413 (2008) · 5 pages, 6 figures, discussion about GGA vs LDA added. Final version, to be published in Phys. Rev. B

arxiv created 2008/07/24 · openalex publication_date 2008/08/12 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical functionalization of bilayer graphene. Using various dopants, such as H, F, Cl, Br, OH, CN, CCH, NH₂, COOH, and CH₃ one can vary the gap smoothly between 0.64 and 3 eV and the state with the energy gap is stable corresponding to the lowest-energy configurations. The peculiarities of the structural properties of bilayer graphene in comparison with bulk graphite are discussed.

Citations

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