Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F23%3A10473307" target="_blank" >RIV/00216208:11320/23:10473307 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=BxpQUhoo9A" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=BxpQUhoo9A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1103/PhysRevResearch.5.023018" target="_blank" >10.1103/PhysRevResearch.5.023018</a>
Alternative languages
Result language
angličtina
Original language name
Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
Original language description
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials that have been widely studied for emerging electronic properties. In this paper, we use computational simulations to examine the water adsorption on TMDs systematically and the wetting property of tungsten diselenide ) specifically. We start with density functional theory (DFT) based random phase approximation (RPA), assessing the performance of exchange-correlation functionals and comparing water adsorption on various TMDs. We also perform ab initio molecular dynamics (AIMD) simulations on WSe2, from which we find that the distribution of interfacial water is sensitive to the exchange-correlation functional selected and a reasonable choice leads to a diffusive contact layer where water molecules prefer the "flat" configuration. Classical molecular dynamics (MD) simulations of water droplets on surfaces using appropriately parameterized water-surface interaction further confirm the dependence of water contact angle on the interaction and the interfacial water structure reproduced by different DFT functionals. Our study highlights the sensitivity of wetting to the water-substrate interaction and provides a starting point for a more accurate theoretical investigation of water-TMD interfaces.
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
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
R - Projekt Ramcoveho programu EK
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Review Research
ISSN
2643-1564
e-ISSN
2643-1564
Volume of the periodical
5
Issue of the periodical within the volume
2
Country of publishing house
US - UNITED STATES
Number of pages
9
Pages from-to
023018
UT code for WoS article
000974964600001
EID of the result in the Scopus database
2-s2.0-85153534818