BF₃ adsorption on pure, Al-doped, and Sc-doped graphene-like BC₃: a DFT study

The adsorption of boron trifluoride was explored onto pure, Al-doped, and Sc-doped BC₃ nanosheets through density functional theory computations. As BF₃ approaches the BC₃, its adsorption releases 17.2–23.9 kJ/mol of energy, indicating a weak BF₃ adsorption. Also, the electronic properties of the nanosheet do not change meaningfully. Unlike the Al-doping, Sc-doping advances the performance of the BC₃ and makes it more reactive and sensitive to BF₃. According to the calculations, the BF₃ adsorption reduces the HOMO/LUMO gap of the Sc-doped boron carbide from 2.39 to 1.48 eV (~  − 38.1%), which can be concluded that the electrical conductivity of the nanosheet has increased. But Al-doped could not meaningfully modify the electronic properties of BC₃ in the presence of BF₃. Thus, the Sc-doped boron carbide can generate electrical signals when the BF₃ molecules approach, being a promising sensor. Graphical abstract: