https://doi.org/10.1140/epjp/s13360-024-05567-4
Regular Article
The adsorption and sensing performances of (6,0) boron nitride nanotube toward mustard gas: a DFT study
Department of Electrical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran
Received:
8
April
2024
Accepted:
18
August
2024
Published online:
31
August
2024
This article examines the adsorption behavior and electronic sensitivity of (6,0) boron nitride nanotube toward the mustard gas using density functional theory. The calculations include finding the most stable geometrical configuration, adsorption energy, the electronic band structure (EBS), density of states (DOS), workfunction, and charge transfer. Based on the calculations, the (6,0) boron nitride nanotube is a p-type semiconductor with a direct gap of 2.84 eV and a workfunction equal to 5.68 eV. The adsorption of the mustard molecule reduces the energy gap by 0.14 eV and turns it from a p-type semiconductor to a weak n-type semiconductor. The workfunction of the nanotube after adsorption is equal to 4.22 eV which is reduced by 1.46 eV compared to the pristine nanotube. Due to the changes in energy gap, workfunction, and type of the nanotube after gas adsorption, the (6,0) boron nitride nanotubes have the potential to be used as resistive, Schottky diode, piezoelectric, and thermoelectric power gas sensors for mustard gas detection.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
