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• W2776819962 abstract "Based on the density functional theory calculations, we examined the adsorption behaviors of triatomic gas molecules (such as NO2, SO2 and CO2) on the buckled stanene nanosheets. By studying the interactions between stanene and XO2 gases (X = N, S and C), we exploited the gas sensing capabilities of innovative stanene based sensors. We investigated the electronic properties of the studied systems in terms of the density of states, Mulliken charges and charge density difference calculations. The results indicated that the adsorption of gas molecules on the doped stanene nanosheets is more favorable in energy than that on the pristine ones, implying that the doped stanene acts as an appropriate candidate for sensing materials. The electronic density increases at the middle of the newly formed bonds between stanene and gas molecule. Charge density difference calculations indicated that both NO2 and SO2 gases exhibit acceptor characteristics, as evidenced by the charge accumulation on the adsorbed gas molecules. The strong PDOS overlaps between the N, O atoms in the NO2 molecule and the Sn atoms of the stanene nanosheet, indicated the formation of chemical bonds between them. Also, the PDOS spectra of the O atoms of SO2 molecule and Sn atoms show significant overlaps, indicating the formation of a double contacting point for SO2 on the stanene. The bad structures diagrams of the gas molecule adsorbed stanene nanosheets show that the VBM and CBM are slightly altered upon gas adsorption. Our theoretical findings show that stanene holds a great potential to be utilized as highly efficient sensor device for detection of triatomic gases like NO2, SO2 and CO2 in the atmosphere." @default.
• W2776819962 created "2018-01-05" @default.
• W2776819962 creator A5008853032 @default.
• W2776819962 creator A5052824230 @default.
• W2776819962 date "2018-02-01" @default.
• W2776819962 modified "2023-10-16" @default.
• W2776819962 title "Density functional theory investigation of the interactions between the buckled stanene nanosheet and XO2 gases (X = N, S, C)" @default.
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• W2776819962 doi "https://doi.org/10.1016/j.comptc.2017.12.010" @default.
• W2776819962 hasPublicationYear "2018" @default.
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