A theoretical survey on the FCN detection by the intrinsic and Ti-doped boron carbide nanosheet

Abstract The adsorption of cyanogen fluoride (FCN) was explored onto intrinsic and Ti-doped graphene-like BC3 through density functional theory computations. An energy of 3.7 to 4.6 kcal/mol is released when FCN gests nearer to the BC3, which shows that the adsorption is weak. Also, there is no considerable change in the electronic properties of the nanosheet. Doping the BC3 with Ti improves its performance and makes it more reactive and sensitive to FCN. Based on the electronic analysis, it can be seen that the adsorption of FCN decreases the HOMO-LUMO energy gap of the Ti-doped BC3 from 2.18 to 1.37 eV. Therefore, electrical signals can be generated by the nanosheet doped with Ti as the FCN molecules come nearer. It shows that the nanosheet is a promising sensor. The recovery time for the Ti-doped BC3 was computed to be 6.2 s, representing a short recovery time.