Two-dimensional crystal CuS-electronic and structural properties

Soares AL, Dos Santos EC, Morales-Garcia A, Heine T, De Abreu HA, Duarte HA (2017)

Publication Type: Journal article

Publication year: 2017

Journal

2D Materials IOP Science

Book Volume: 4

Article Number: 015041

Journal Issue: 1

DOI: 10.1088/2053-1583/aa516e

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.

Involved external institutions

Universidade Federal de Minas Gerais (UFMG) BR Brazil (BR) Univerzita Karlova v Praze / Charles University in Prague CZ Czech Republic (CZ) Jacobs University Bremen gGmbH DE Germany (DE)

How to cite

APA:

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

MLA:

Soares, Antonio L., et al. "Two-dimensional crystal CuS-electronic and structural properties." 2D Materials 4.1 (2017).

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