DFT studies of Si- and Al-doping effects on the acetone sensing properties of BC3 graphene

In order to find a novel sensor, reactivity and sensitivity of the intrinsic, Al- and Si-doped BC₃ graphene-like sheets to an acetone molecule were investigated by using B3LYP and ωB97X-D density functional calculations. Adsorption of acetone on the intrinsic, Al- and Si-doped BC₃ sheets releases energies of about 7.2, 36.5 and 24.8 kcal/mol, respectively, using ωB97X-D. The Si-doped sheet presents high sensitivity to acetone compared with the intrinsic and Al-doped sheets indicated by the calculated geometrical structures and electronic properties for these systems. The HOMO/LUMO energy gap of Si-doped BC₃ sheet is significantly decreased from 2.20 to 1.65 eV (B3LYP), which would result in electrical conductance increment. Thus, Si-doped sheet are expected to be a potential candidate for detecting the presence of acetone.