Understanding the wetting of transition metal dichalcogenides from an ab initio perspective

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective

Popis výsledku v původním jazyce

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 &quot;flat&quot; 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.

Název v anglickém jazyce

Understanding the wetting of transition metal dichalcogenides from an ab initio perspective

Popis výsledku anglicky

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 &quot;flat&quot; 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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

R - Projekt Ramcoveho programu EK

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physical Review Research

ISSN

2643-1564

e-ISSN

2643-1564

Svazek periodika

5

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

023018

Kód UT WoS článku

000974964600001

EID výsledku v databázi Scopus

2-s2.0-85153534818