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Two-dimensional crystal CuS-electronic and structural properties

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10368360" target="_blank" >RIV/00216208:11310/17:10368360 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1088/2053-1583/aa516e" target="_blank" >https://doi.org/10.1088/2053-1583/aa516e</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1088/2053-1583/aa516e" target="_blank" >10.1088/2053-1583/aa516e</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Two-dimensional crystal CuS-electronic and structural properties

  • Original language description

    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: &apos;What is the thinnest possible covellite nanosheet?&apos; 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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2017

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    2D Materials [online]

  • ISSN

    2053-1583

  • e-ISSN

  • Volume of the periodical

    4

  • Issue of the periodical within the volume

    1

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    7

  • Pages from-to

  • UT code for WoS article

    000391609300001

  • EID of the result in the Scopus database

    2-s2.0-85014420141