First-principles investigation of gas adsorption on bilayer transition metal dichalcogenides for sensing toxic gases
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
First-principles investigation of gas adsorption on bilayer transition metal dichalcogenides for sensing toxic gases
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>SC</sub> - Article in a specialist periodical, which is included in the SCOPUS database
CEP classification
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OECD FORD branch
20506 - Coating and films
Result continuities
Project
<a href="/en/project/EH22_008%2F0004572" target="_blank" >EH22_008/0004572: Quantum materials for applications in sustainable technologies</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Results in Physics
ISSN
2211-3797
e-ISSN
2211-3797
Volume of the periodical
70
Issue of the periodical within the volume
MARCH 2025
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
nestránkováno
UT code for WoS article
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EID of the result in the Scopus database
2-s2.0-85219063465