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Electronic and Structural Properties of Gas Adsorbed Graphene-Silicene Hybrid as a Gas Sensor

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The adsorption of NH3, NO2, NO and SO2 molecules on graphene-silicene (GS) hybrid is studied by density functional theory (DFT). We have found that a strong chemisorption adsorption of NH3, NO2 and NO on GS hybrid with adsorption energies more than 1 eV, due to the strong interaction, NH3, NO2, and NO on GS hybrid could catalyse or activate, suggesting the possibility of GS hybrid as a metal-free catalyst, except the adsorption of NH3 and NO2 on GS hybrid at site A. Additionally, we have found a weak physisorption of adsorbed SO2 on GS hybrid with an adsorption energy less than 1 eV (0.377 and 0.685 eV), demonstrating that GS hybrid could be a fine NH3, NO2 and SO2 sensor at site A . Furthermore, an energy gap (E g) of GS hybrid is opened depending on gas adsorption. It is shown that GS hybrid with NH3 and SO2 gas molecules adsorption at site B have the ability to donating an electron. The results indicate that the smaller value of the energy of lowest unoccupied molecular orbital (E LUMO) are for adsorption SO2 on GS hybrid, these values show that a propensity of the molecule to accepter electrons.
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Document Type: Research Article

Publication date: August 1, 2017

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  • Journal of Nanoelectronics and Optoelectronics (JNO) is an international and cross-disciplinary peer reviewed journal to consolidate emerging experimental and theoretical research activities in the areas of nanoscale electronic and optoelectronic materials and devices into a single and unique reference source. JNO aims to facilitate the dissemination of interdisciplinary research results in the inter-related and converging fields of nanoelectronics and optoelectronics.
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