Anisotropic optical properties of few-layer transition metal dichalcogenide ReS$_2$

ORAL

Abstract

We present first-principles (DFT, GW and GW-BSE) calculations of the electronic and optical properties of few-layer rhenium disulfide (ReS$_2$). Monolayer ReS$_2$ shows strong many-electron effects with a fundamental quasiparticle band gap of 2.38 eV based on G$_0$W$_0$ calculation and a large exciton binding energy of 690 meV based on solving the Bethe-Salpeter equation. Highly anisotropic linear-polarized optical absorptions are revealed for few-layer and bulk ReS$_2$. The band gap shows a decreasing trend with the optical polarization direction near the absorption edge gradually rotating from around 67 degree in the monolayer to 85 degree in the bulk, referencing to the Re-chain. Our calculations are consistent with recent experimental data and theoretical studies, and provide a systematic understanding of the electronic and optical properties in few-layer ReS$_2$. This work was supported by National Science Foundation Grant No. DMR15-1508412 and the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility.

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Authors

  • Zhenglu Li

    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

  • Felipe H. da Jornada

    UC Berkeley and Lawrence Berkeley National Lab, Physics Department, UC Berkeley and Lawrence Berkeley National Lab, UC Berkeley and LNBL

  • Meng Wu

    Physics Department, UC Berkeley and Lawrence Berkeley National Lab

  • 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