GW-BSE calculations on two-dimensional MXene phases

ORAL

Abstract

MXene is a promising candidate for new useful two-dimensional (2D) crystals. Experimentally, few-layer samples have been made from the bulk, and they demonstrate many excellent properties for electric and thermal transport, as well as other novel physics. In this work, we have performed GW-BSE calculations based on first-principles calculations to study some of the MXene family. We find that monolayer Ti$_2$CO$_2$ possesses insulating properties. Furthermore, the 2D screening effect is very strong, resulting in a GW band gap correction of almost ~1 eV. Based on these initial results, we expect that optical properties of these materials will also have strong excitonic effects.

*This research was supported by the DOE Theory Program at the Lawrence Berkeley National Lab under Contract No. DE-AC02-05CH11231 and by the National Science Foundation under Grant No. DMR10-1006184. This research used resources NERSC, supported by US DOE.

–

Authors

  • Zhenglu Li

    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory

  • Liang Hong

    • Department of Physics, University of Illinois at Chicago

  • Felipe H. da Jornada

    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory
    • Univ of California - Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory

  • Ting Cao

    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory

  • Serdar Ogut

    • Department of Physics, University of Illinois at Chicago
    • University of Illinois at Chicago

  • Steven G. Louie

    • University of California at Berkeley, Lawrence Berkeley National Lab
    • University of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley; Materials Sciences Divisions, Lawrence Berkeley National Laboratory
    • Univ of California - Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, UC Berkeley and Lawrence Berkeley National Lab
    • University of California, Berkeley and Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Lab, Berkeley, CA 94720, USA
    • UC Berkeley physics/ LBNL MSD