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: '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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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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
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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
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UT code for WoS article
000391609300001
EID of the result in the Scopus database
2-s2.0-85014420141