Hydrogen fluoride on the pristine, Al and Si doped BC2N nanotubes: A computational study AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.058

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Highlights • Electronic sensitivity of a BC2N nanotube to a HF molecule was studied by DFT. • HF prefers to be weakly adsorbed on the tube with the adsorption energy of 23.1 kcal/mol. • Al and Si dopings into the wall of the tube increase the reactivity of the tube toward the HF. • Unlike Al doping, Si doping significantly enhances sensitivity of the tube to HF. • Si-doped BC2N nanotube can convert the presence of HF molecules to electrical signal. We investigated the electronic sensitivity of a BC2N nanotube to a HF molecule by density functional calculations at B3LYP (augmented with an empirical dispersion term) level of theory. It was found that the HF molecule prefers to be weakly adsorbed on the tube with the adsorption energy of 23.1 kcal/mol and without significant effect on its electronic properties. Al and Si dopings into the wall of the tube increase the reactivity of the tube toward the HF molecule, so that calculated adsorption energies are about 92.8 and 73.0 kcal/mol, respectively. Contrary to the Al doping, the Si doping significantly enhances the electronic sensitivity of the tube to the HF molecule. We believe that Si-doped BC2N nanotube can convert the presence of HF molecules to an electrical signal which will be useful in the detection process.