Enhancement the electronic and optical properties of the T- graphene nanosheet in the present various impurities: DFT study

Omeer, Tuqa A.; Mohammed, Mohammed H.; Jarullah, Basim Abdulhussein; Mohammed, Safaa Halool

doi:10.1016/j.chphi.2023.100341

Cited by 2 publications

(1 citation statement)

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“…The hardness of γ-SiC is comparatively lower than those of graphene, γ-graphyne, SiC NTs, BN NTs, and AlN NTs, 64,81,82 whereas higher than those of t-graphene and Mobius graphene. 62,83 Since γ-SiC possesses a lower global hardness value compared to γ-GY, G, and BN NSs, it suggests that γ-SiC is more chemically reactive than the mentioned adsorbents (Table 5). The hardness of γ-SiC suffers a slight variation following the gas adsorption.…”

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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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confidence: 99%