GW-Bethe-Salpeter study of the optical properties of graphane

ORAL

Abstract

Recently, hydrogenated graphene (i.e., graphane) has been synthesized experimentally. Interesting properties such as reversible hydrogenation and transforming from a metal into an insulator have been observed. According to a recent study [Lebegue et. al., Phys. Rev. B 79, 245117 (2009)], the band gap of graphene is open up from 0 to $\sim $5 eV through the hydrogenation of graphene to graphane. In this talk, we will present results of a first-principles study of the optical properties of graphane using the GW-Bethe-Salpeter equation approach.

*This work was supported by National Science Foundation Grant No. DMR07-05941, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by NPACI and NERSC.

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Authors

  • Hoonkyung Lee

    • Department of Physics, University of California, Berkeley. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California

  • Marvin L. Cohen

    • UC Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California
    • UC Berkeley
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley; Material Science Division, Lawrence Berkeley National Laboratory
    • Deptartment of Physics, University of California, Berkeley; Materials Science Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

  • Steven G. Louie

    • UC Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley
    • Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab
    • UC Berkeley and LBNL
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory
    • Dept. of Physics, University of California Berkeley and The Molecular Foundry, LBNL
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720