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Sensing behavior of various gas molecules adsorbed on Fe-doped and bare antimonene armchair nanoribbon

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Abstract

First-principles calculations, using density functional theory, have been studied to investigate the sensing of NO2, NO, N2, CO2, CO, O2, NH3 and SO2 gases on bare and Fe-doped antimonene armchair nanoribbons (Fe-doped ASbNRs). The sensing behaviors of these gases on bare and Fe-doped ASbNRs have been analyzed in terms of band structure, the density of states, adsorption energy, charge transfer, magnetic moments and I–V characteristics. We showed that doping the magnetic Fe atom increases the sensing ability of antimonene nanoribbon where the gas molecules are chemisorption on Fe-doped ASbNR. This chemisorption induces dramatic change in the adsorption energy and electronic structures, and injects magnetic moments into the nanoribbon system. The NO molecule depicts the tightest binding in the Fe-doped ASbNRs. Charge transfer analysis of adsorbates demonstrates that all gas molecules, except NO, NH3 and CO are electron donors to nanoribbon. Transport properties of Fe-doped ASbNRs transistor, display desirable I–V characteristics and spin filter efficiency for the NO2, N2, and NH3 gases. These two-dimensional systems may possess the potential in the promising application of gas sensing.

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Data availability

The datasets generated during the analysis of current study are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Faculty of Physics, University of Tabriz, Tabriz, Iran

    Sharareh Hasanpour Kashani, Jamal Barvestani & Bahar Meshginqalam

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  1. Sharareh Hasanpour Kashani
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  2. Jamal Barvestani
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection was performed by SHK, and analysis were performed by Jamal Barvestani and Bahar Meshginqalam. All authors read and approved the final manuscript.

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Correspondence to Jamal Barvestani.

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Kashani, S.H., Barvestani, J. & Meshginqalam, B. Sensing behavior of various gas molecules adsorbed on Fe-doped and bare antimonene armchair nanoribbon. Appl. Phys. A 130, 63 (2024). https://doi.org/10.1007/s00339-023-07234-4

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