Real-space methods for calculating the electronic response of 2D materials

ORAL

Abstract

We study the effects of applied fields on several 2D materials including graphene and metal dichalcogenides. We use a real space density functional method with 2D periodic boundary conditions. This negates the need for a supercell and allows us to directly simulate a transverse electric field. The dielectric properties can be calculated without layer-layer interactions. Changes in band structure in response to imposed fields are also discussed.

*This work is supported by DOE grant DE-FG02-06ER46286. Computational resources were provided by NERSC.

Authors

  • Benjamin Garrett

    • University of Texas at Austin
  • James R. Chelikowsky

    • University of Texas at Austin
    • University of Austin at Texas
    • Univ of Texas, Austin
    • The University of Texas at Austin