The germanium-doped boron nitride nanotube serving as a potential resource for the detection of carbon monoxide and nitric oxide AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.064

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Highlights • The reactivities of Ge doped BNNT towards CO and NO are theoretically investigated. • Toxic CO and NO molecules present strong chemisorption on the Ge doped BNNT. • The doping of the Ge atom improves the electronic property of the BNNT. • Ge doped BNNT is expected to be a potential sensor for detecting toxic CO and NO. To explore a novel sensor to detect toxic pollutant in the atmosphere, we investigate reactivities of the germanium doped (Ge-doped) (8, 0) single-walled boron nitride nanotubes (BNNTs) towards carbon monoxide (CO) and nitric oxide (NO) by performing density functional theory (DFT) calculations. CO and NO are found to present strong chemisorption on the Ge-doped BNNT with substituted boron and nitrogen defect site. Calculated data for the electronic density of states and the electronic charge densities further indicate that the doping of Ge atom improves the electronic transport property of the BNNT, induces magnetism of the BNNT, and increases its adsorption sensitivity towards CO and NO. Doping BNNTs with Ge is expected to be an available strategy for improving the properties of BNNTs, and Ge-doped BNNT is expected to be a potential resource for detecting the presence of CO and NO.