Two-dimensional crystal CuS-electronic and structural properties

Antonio L. Soares, Egon C. Dos Santos, A. Morales-García, Thomas Heine, Heitor A. De Abreu, Hélio A. Duarte

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Abstract

Covellite is a metallic layered mineral with rather strong interlayer interaction. Recently, synthesis of covellite nanosheets of 3.2 nm thickness was reported (Du et al 2012 Nat. Commun. 3 1177), which raises the question: 'What is the thinnest possible covellite nanosheet?' Based on density functional/plane waves calculations, we have shown that graphene-like structure CuS (1L-CuS) is unstable but can be stabilized on a support. Here, however, we demonstrate that the three layered CuS (3L-CuS) with thickness of 0.773 nm (including the atomic radius of the outer plans atoms) is predicted to be intrinsically stable, as confirmed by phonon analysis and Born-Oppenheimer molecular dynamics simulations, with 3L-CuS about 0.15 eV per CuS less stable than the bulk. Interestingly, the electronic band structure shows metallic character with four bands crossing the Fermi level. The nature of chemical bonding is confirmed by a detailed topological analysis of the electron density.

Original languageEnglish
Article number015041
Journal2D Materials
Volume4
Issue number1
DOIs
Publication statusPublished - 2017 Mar 1

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Soares, A. L., Dos Santos, E. C., Morales-García, A., Heine, T., De Abreu, H. A., & Duarte, H. A. (2017). Two-dimensional crystal CuS-electronic and structural properties. 2D Materials, 4(1), [015041]. https://doi.org/10.1088/2053-1583/aa516e