Surface stability of WN ultrathin films under O2 and H2O exposure: A first-principles study

Patra, Lokanath; Mallick, Govind; Pandey, Ravindra; Karna, Shashi P.

doi:10.1016/j.apsusc.2022.152940

Cited by 9 publications

(3 citation statements)

References 62 publications

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“…To assess the feasibility of charge transfer from the surface to the molecules, we have compared the relative positions of the Fermi levels of the monolayers with the lowest unoccupied molecular levels (LUMO) of the O/O 2 /O 3 molecules. 36,48 From Fig. 3, we note that for the WSe 2 and WTe 2 monolayers, the Fermi levels lie above the O, O 2 , and O 3 levels, whereas for WS 2 , the Fermi level straddles only the O and O 3 levels.…”

Section: Resultsmentioning

confidence: 93%

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First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

Rawat,

Patra,

Pandey

et al. 2024

Nanoscale

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Section: Resultsmentioning

confidence: 93%

“…, O 2 → O + O or O 3 → O + O + O) and the non-interacting configuration consisting of a molecule of about 4.5 Å above the surface. 36…”

Section: Resultsmentioning

confidence: 99%

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First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

Rawat,

Patra,

Pandey

et al. 2024

Nanoscale

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Unveiling the Reactivity of Oxygen and Ozone on C₂N Monolayer

Das,

Patra,

Samal

et al. 2024

Physica Rapid Research Ltrs

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Understanding the interaction of various environmental oxidizing agents is important in determining the physical and chemical properties of 2D materials. Its impact holds great significance for the practical application of these materials in nanoscale devices functioning under ambient conditions. This study delves into the influence of O2 and O3 exposure on the structural and electronic characteristics of the C2N monolayer, focusing on the kinetics of adsorption and dissociation reactions. Employing first‐principles density‐functional theory calculations alongside climbing image nudged elastic band calculations, it is observed that the monolayer exhibits resistance to ozonation, evidenced by energy barriers of 0.56 eV. These processes are accompanied by the formation of COC groups. Furthermore, the dissociation mechanism involves charge transfers from the monolayer to the molecules. Notably, the dissociated configurations demonstrate higher bandgaps compared to the pristine monolayer, attributed to robust CO hybridization. These findings suggest the robustness of C2N monolayers against oxygen/ozone exposures, ensuring stability for devices incorporating these materials.

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Performance of tungsten nitride compound surfaces to resist sputtering under intense irradiation in nuclear fusion reactors

Pan²

2022

Applied Surface Science

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Surface stability of WN ultrathin films under O2 and H2O exposure: A first-principles study

Cited by 9 publications

References 62 publications

First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

Unveiling the Reactivity of Oxygen and Ozone on C₂N Monolayer

Performance of tungsten nitride compound surfaces to resist sputtering under intense irradiation in nuclear fusion reactors

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Surface stability of WN ultrathin films under O2 and H2O exposure: A first-principles study

Cited by 9 publications

References 62 publications

First-principles study of the oxidation susceptibility of WS2, WSe2, and WTe2 monolayers

First-principles study of the oxidation susceptibility of WS2, WSe2, and WTe2 monolayers

Unveiling the Reactivity of Oxygen and Ozone on C2N Monolayer

Performance of tungsten nitride compound surfaces to resist sputtering under intense irradiation in nuclear fusion reactors

Contact Info

Product

Resources

About

First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

First-principles study of the oxidation susceptibility of WS₂, WSe₂, and WTe₂ monolayers

Unveiling the Reactivity of Oxygen and Ozone on C₂N Monolayer