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