AsH3 adsorption on pristine, P-doped and Ga-doped graphynes: a DFT Study

Heravi, Mohammad Reza Poor; Kareem, Rzgar Tawfeeq; Nezhad, Parvaneh Delir Kheirollahi; Ebadi, Abdol Ghaffar; Shoaei, Seyed Mohammad; Ahmadi, Sheida; Jawad, Mohammed Abed

doi:10.1007/s12034-022-02689-2

Cited by 3 publications

(1 citation statement)

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“…The adsorption energies of all of the complexes are still suitable for practical sensing applications. The toxic gases are strongly adsorbed on the γ-SiC NF than on the BN NF, BN nanotube (NT), B 12 P 12 nanocage (NC), Mobius BCN, graphene, , fullerene, graphyne, etc. Table shows a comparison of the adsorption energies for the studied complexes with various carbon- and BN-based systems.…”

Section: Resultsmentioning

confidence: 99%

Ab Initio Study of the Graphyne-like γ-SiC Nanoflake for Toxic Gas-Sensing Applications

Ahmed,

Roy,

Roman

et al. 2024

Langmuir

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This study focuses on the geometrical, electronic, and optical properties of the γ-graphyne-like novel γ-SiC nanoflake of the γ-silicon carbide (SiC) monolayer using density functional theory calculations. γ-SiC was revealed to be a stable semiconducting nanoflake confirmed by a negative cohesive energy, real vibrational frequencies, and a 1.749 eV energy gap. The adsorption of COCl 2 , HCN, PH 3 , AsH 3 , CNCl, and C 2 N 2 toxic gases on the γ-SiC nanoflake is also studied, which revealed an attractive gas−nanoflake interaction with the adsorption energy ranging from −0.21 to −0.38 eV. The adsorption results in a significant charge transfer between gas−adsorbent complexes. A significant variation in the energy gap and electrical conductivity was observed due to gas adsorption. γ-SiC showed maximum sensitivity at room temperature for CNCl gas. The entire process of adsorption is exothermic and thermodynamically stable. γ-SiC showed a high absorption coefficient over 10 4 orders with a significant variation in the absorption peak intensity and blue peak shifting. According to the quantum theory and reduced density gradient analysis, all of the gases are physisorbed on the γ-SiC nanoflake due to van der Waals interactions. The obtained results signify the usability of γ-SiC as a potential toxic gas sensor.

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