Optical and Magnetic Properties of WS$_2$: Single Layers, Clusters, and Nanoribbons

POSTER

Abstract

Transition metal chalcogenides are layered materials, similar to graphite. Inspired in recent experiments on the synthesis and photoluminesce enhancement of single-layer WS$_{2}$ sheets and triangular islands, in the present work, first-principles density functional theory calculations are carried out on different WS$_{2}$ nanostructures. In addition, we have studied WS$_{2}$ clusters with different 2-D morphologies, nanoribbons with zigzag and armchair edges, as well as single- and few-layered WS$_{2}$. The electronic density of states, scanning tunneling microscopy simulations, structural and magnetic ordering stability, and edge chirality are studied. Bethe-Salpeter equation for the electron-hole two particle Green function has been solved in order to calculate the in-plane polarized optical spectrum and exciton wave functions. In addition, the role of spin-orbit coupling on the electronic properties of single layer WS$_{2}$ is discussed.

Authors

  • Florentino Lopez-Urias

    • Advanced Materials Department, IPICYT, Camino a Presa San Jose 2055, Col. Lomas 4a Secci\'on, San Luis Potos\'i, M\'exico

  • Humberto R. Gutierrez

    • Department of Physics and Astronomy, University of Louisville, Louisville, KY 40292 USA.
    • University of Louisville
    • Department of Physics and Astronomy, University of Louisville, KY

  • Nestor Perea-Lopez

    • Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA
    • The Pennsylvania State University
    • Pennsylvania State University
    • Department of Physics, The Pennsylvania State University

  • Ana L. El\'Ias

    • Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA
    • The Pennsylvania State University
    • Penn State University, University Park, PA
    • Penn State University
    • Department of Physics, The Pennsylvania State University

  • Ayse Berkdemir

    • Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA
    • The Pennsylvania State University
    • Department of Physics, The Pennsylvania State University

  • Andres Castro-Beltran

    • Facultad de ingeniera Mecanica y Electrica, Universidad Autonoma de Nuevo Leon, Avenida Universidad s/n Ciudad Universitaria, C.P.66450, San Nicolas

  • Ruitao Lv

    • Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA
    • The Pennsylvania State University

  • Humberto Terrones

    • Department of Physics, The Pennsylvania State University, University Park, PA 16802, USA
    • Penn State University
    • Department of Physics, The Pennsylvania State University
    • The Pennsylvania State University

  • Mauricio Terrones

    • Pennsylvania State University and Research Center for Exotic Nanocarbons (JST), Shinshu University, Wakasato 4-17-1, Nagano 380-8553, Japan
    • Penn State University