First-principles investigation of gas adsorption on bilayer transition metal dichalcogenides for sensing toxic gases

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F25%3A43975217" target="_blank" >RIV/49777513:23520/25:43975217 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.rinp.2025.108183" target="_blank" >https://doi.org/10.1016/j.rinp.2025.108183</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.rinp.2025.108183" target="_blank" >10.1016/j.rinp.2025.108183</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles investigation of gas adsorption on bilayer transition metal dichalcogenides for sensing toxic gases

Popis výsledku v původním jazyce

Transition metal dichalcogenides (TMDs) have shown significant promise in gas sensing applications due to their high catalytic activity and unique electronic properties, which facilitate effective interactions with various gas molecules. This makes them ideal candidates for high-performance gas sensors. In this study, we investigated the sensing properties of nitrogen-containing gases (NCGs) on several heterostructures-namely, MoS2/WTe2, MoTe2/WS2, MoS2/TiO2 and MoS2/IrO2-using density functional theory calculations. The results indicate that NH3 and NOX exhibit weak electronic interactions with MoS2/WTe2 and MoTe2/WS2 heterostructures, while strong electronic interactions are observed with MoS2/TiO2 and MoS2/IrO2 heterostructures. Electron transport properties were further assessed using Non-Equilibrium Green’s Function calculations, revealing promising gas sensing characteristics for NH3 detection across all heterostructures and particularly effective NOX detection with MoS2/WTe2 and MoTe2/WS2 heterostructures. These findings highlight the potential of MoS2/WTe2 and MoTe2/WS2 as sensitive and selective gas sensors for both NH3 and NOX, providing valuable insights for developing advanced gas-sensing technologies with diverse practical applications.

Název v anglickém jazyce

First-principles investigation of gas adsorption on bilayer transition metal dichalcogenides for sensing toxic gases

Popis výsledku anglicky

Transition metal dichalcogenides (TMDs) have shown significant promise in gas sensing applications due to their high catalytic activity and unique electronic properties, which facilitate effective interactions with various gas molecules. This makes them ideal candidates for high-performance gas sensors. In this study, we investigated the sensing properties of nitrogen-containing gases (NCGs) on several heterostructures-namely, MoS2/WTe2, MoTe2/WS2, MoS2/TiO2 and MoS2/IrO2-using density functional theory calculations. The results indicate that NH3 and NOX exhibit weak electronic interactions with MoS2/WTe2 and MoTe2/WS2 heterostructures, while strong electronic interactions are observed with MoS2/TiO2 and MoS2/IrO2 heterostructures. Electron transport properties were further assessed using Non-Equilibrium Green’s Function calculations, revealing promising gas sensing characteristics for NH3 detection across all heterostructures and particularly effective NOX detection with MoS2/WTe2 and MoTe2/WS2 heterostructures. These findings highlight the potential of MoS2/WTe2 and MoTe2/WS2 as sensitive and selective gas sensors for both NH3 and NOX, providing valuable insights for developing advanced gas-sensing technologies with diverse practical applications.

Druh

J_SC - Článek v periodiku v databázi SCOPUS

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Kvantové materiály pro aplikace v udržitelných technologiích</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2025

Kód důvěrnosti údajů

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

Název periodika

Results in Physics

ISSN

2211-3797

e-ISSN

2211-3797

Svazek periodika

70

Číslo periodika v rámci svazku

MARCH 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

nestránkováno

Kód UT WoS článku

—

EID výsledku v databázi Scopus

2-s2.0-85219063465