Effect of substitutional carbon-doping in BNNTs on HF adsorption: DFT study

• The adsorption of HF gas over pure and C-doped BNNT investigated using DFT.
• BNNT can be functionalized with HF gas but is inefficient to cause its detection.
• C-doping modifies the adsorption properties of the HF over the BNNT.
• The amount of dopant atom plays crucial role in deciding the adsorption behavior.
• C-doped BNNT emerge as potential sensors for HF gas detection.

We employed density functional calculations to investigate the adsorption behavior of HF gas on the side walls of pure and carbon-doped boron nitride nanotubes (BNNTs). The HF adsorption over the pure BNNT opens a door for its functionalization without causing significant changes in its electronic properties. The substitutional doping of carbon atom on the BNNT considerably enhances its affinity towards HF where the effect of the dopant concentration plays a vital role. The change in electronic properties of the doped BNNT on HF adsorption is significant enough to consider it a potential sensor for HF detection.

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