Two-dimensional crystal CuS-electronic and structural properties

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Two-dimensional crystal CuS-electronic and structural properties

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Two-dimensional crystal CuS-electronic and structural properties

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

2D Materials [online]

ISSN

2053-1583

e-ISSN

—

Svazek periodika

4

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000391609300001

EID výsledku v databázi Scopus

2-s2.0-85014420141