Lateral Heterostructures of Monolayer Transition Metal Dichalcogenides: a First-principles Study

ORAL

Abstract

Using first-principles calculations, we investigate the electronic structure and optical properties of lateral heterostructures consisting of different monolayer transition metal dichalcogenides (TMDs). We find that the spin-orbital coupling effect plays an important role in modifying the ground-state electronic structure and excited-state properties such as optical responses. The anisotropy of optical absorption is investigated including local-field effects.

*This work was supported by NSF Grant No. DMR15-1508412, the U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.

–

Authors

  • Meng Wu

    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab

  • Ting Cao

    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • University of California, Berkeley

  • Steven G. Louie

    • University of California at Berkeley and Lawrence Berkeley National Lab
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley
    • University of California, Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and LBNL
    • UCB Physics and LBNL MSD