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Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H2SiCl2

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Abstract

The ability of carbon- and silicon-based nanotubes, including pure carbon, silicon carbide, and Ge-doped silicon carbide nanotubes (CNT, SiCNT, SiCGeNT, respectively), for sensing highly toxic dichlorosilane (H2SiCl2) are investigated using quantum chemistry calculations. The intermolecular interactions between the sensing material and the gas molecule have been investigated with the density functional theory calculations with a functional that includes dispersion terms. The selected method employed is B3LYP-D3 (GD3BJ)/6-311G(d), while other functionals including PBE0, ωB97XD, and M06-2X have been used for comparison. The quantum theory of atoms in molecules (QTAIM) analysis is employed to check the type of intermolecular interactions. Natural bond orbital (NBO) calculations have been used to deduce the bond orders. The findings of this work indicate that the adsorption of the H2SiCl2 is a physisorption process, which is very desirable for its function as a sensing element. The Ge-doped nanotube offers maximum adsorption energy in comparison to CNT and SiCNT.

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Acknowledgements

HYA thanks the Solid-State Theory Group, Physics Department, Università degli Studi di Milano, Milan, Italy, for providing computational facilities. SB and GB acknowledge the support of the European Regional Development Fund and the Republic of Cyprus through the Research Innovation Foundation (Cy-Tera project under the grant NEA YPODOMH/STPATH/0308/31, and NANO2LAB project under the grant INFRASTRUCTURES/1216/0070).

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Authors and Affiliations

  1. School of Chemistry, College of Science, University of Tehran, Tehran, 14176, Iran

    Mohsen Doust Mohammadi

  2. Physics Education Department, Faculty of Education, Tishk International University, 44002, Erbil, Kurdistan Region, Iraq

    Hewa Y. Abdullah

  3. Climate and Atmosphere Research Centre, The Cyprus Insitute, 2121, Nicosia, Cyprus

    Somnath Bhowmick & George Biskos

  4. Faculty of Civil Engineering and Geosciences, Delft University of Technology, Delft, 2628 CN, The Netherlands

    George Biskos

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  1. Mohsen Doust Mohammadi
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  2. Hewa Y. Abdullah
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  3. Somnath Bhowmick
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  4. George Biskos
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Contributions

Mohsen Doust Mohammadi: Writing – original draft, Formal analysis. Hewa Y. Abdullah: Supervision, Investigation, Project administration. Somnath Bhowmick: Conceptualization, Validation. George Biskos: Resources, Visualization.

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Correspondence to Hewa Y. Abdullah.

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Doust Mohammadi, M., Abdullah, H.Y., Bhowmick, S. et al. Silicon Carbide Based Nanotubes as a Sensing Material for Gaseous H2SiCl2. Silicon 15, 177–186 (2023). https://doi.org/10.1007/s12633-022-02010-0

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