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• W4386572090 abstract "The electron theory of nonmetallic diatomic passivated serrated arsenene nanoribbon (ZAsNR) on the gas transduction of SO2 and CH2O was studied by the first principles of density functional theory. The binding energy calculations show that the passivated atoms are tightly bound to the ZAsNR system. The adsorption energy shows that SO2 and CH2O are chemisorbed with the substrate and can be stably adsorbed on the substrate surface, and the passivated system is more favorable for CH2O gas detection. The thermodynamic stability showed that the adsorption systems were stable at room temperature of 300 K. Five systems, HH-ZAsNR, HF-ZAsNR, HP-ZAsNR, and HCl-ZAsNR, HSi-ZAsNR, showed less charge transfer after the adsorption of SO2 and CH2O and little change in conductivity. Therefore, these five adsorption systems are not suitable as gas sensing materials. HB-ZAsNR has a large charge transfer after the adsorption of SO2 and CH2O, which changes the carrier concentration to increase its rate and is, therefore, suitable as a gas-sensing material. The two systems of HC-ZAsNR and HN-ZAsNR have a reduced band gap and a large charge transfer after gas adsorption, indicating that their conductivity has changed and can be used as gas-sensing materials. Both systems, HO-ZAsNR and HS-ZAsNR, are metals before and after gas adsorption, but they possess a large charge transfer, and thus their conductivity changes, which can be used as gas sensing materials." @default.
• W4386572090 created "2023-09-10" @default.
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• W4386572090 date "2023-09-01" @default.
• W4386572090 modified "2023-10-16" @default.
• W4386572090 title "Electronic theory of the sensing behavior of non-metallic diatomic passivated arsenene nanoribbons for SO2 and CH2O" @default.
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• W4386572090 doi "https://doi.org/10.1016/j.cjph.2023.09.008" @default.
• W4386572090 hasPublicationYear "2023" @default.
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