Interplay between structure and electronic properties of layered transition-metal dichalcogenides: Comparing the loss function of 1T and 2H polymorphs

Pierluigi Cudazzo, Matteo Gatti, and Angel Rubio
Phys. Rev. B 90, 205128 – Published 19 November 2014

Abstract

Transition-metal dichalcogenides (TMD) share the same global layered structure, but distinct polymorphs are characterized by different local coordinations of the transition-metal atoms. Here we compared the 1T and 2H families of metallic TMD, both in the bulk and in the two-dimensional forms. By means of first-principles time-dependent density functional calculations of the loss function, we established the direct connection between the low-energy plasmon properties and the crystal-structure symmetry. The different atomic environments affect the dd electron-hole excitations, which are prominent at low energies, resulting in distinct in-plane plasmon dispersions in the two families. Conversely, the different periodicity of the plasmon reappearance along the c axis perpendicular to the layers can be used to distinguish the various crystal structures of TMD.

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  • Received 30 July 2014
  • Revised 16 October 2014

DOI:https://doi.org/10.1103/PhysRevB.90.205128

©2014 American Physical Society

Authors & Affiliations

Pierluigi Cudazzo1,2, Matteo Gatti3,2,4, and Angel Rubio1,2,5

  • 1Nano-Bio Spectroscopy Group, Departamento Física de Materiales, Universidad del País Vasco, Centro de Física de Materiales CSIC-UPV/EHU-MPC and DIPC, Avenida Tolosa 72, E-20018 San Sebastián, Spain
  • 2European Theoretical Spectroscopy Facility (ETSF)
  • 3Laboratoire des Solides Irradiés, École Polytechnique, CNRS-CEA/DSM, F-91128 Palaiseau, France
  • 4Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, BP 48, F-91192 Gif-sur-Yvette, France
  • 5Fritz-Haber-Institut der Max-Planck-Gesellschaft,Faradayweg 4-6, D-14195 Berlin-Dahlem, Germany

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Issue

Vol. 90, Iss. 20 — 15 November 2014

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