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 (similar to - 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.