Janus HfSSe monolayer: a promising candidate for SO2and COCl2gas sensing.
Nanotechnology
; 35(19)2024 Feb 19.
Article
en En
| MEDLINE
| ID: mdl-38286014
ABSTRACT
Janus monolayers based on transition metal dichalcogenides have garnered significant interest as potential materials for nano electronic device applications due to their exceptional physical and electronic properties. In this study, we investigate the stability of the Janus HfSSe monolayer usingab initiomolecular dynamics simulations and analyze the electronic properties in its pristine state. We then examine the impact of adsorbing toxic gas molecules (AsH3, COCl2, NH3, NO2, and SO2) on the monolayer's structure and electronic properties, testing their adsorption on different active sites on top of hafnium, selenium, and sulfur. The sensitivity of the gas molecules is quantified in terms of their adsorption energy, with the highest and lowest energies being observed for SO2(-0.278 eV) and NO2(-0.095 eV), respectively. Additionally, we calculate other properties such as recovery time, adsorption height, Bader charge, and charge difference density to determine the sensitivity and selectivity of the toxic gas molecules. Our findings suggest that the Janus HfSSe monolayer has the potential to function as SO2and COCl2gas sensor due to its high sensitivity for these two gases.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Nanotechnology
Año:
2024
Tipo del documento:
Article
Pais de publicación:
Reino Unido