represents the group velocity of i th band for α component. The conductivity (σ /τ) using the BoltzTrap code at 300 and 400 K is given in Table , and the plots for all the systems are shown in Figure . From the figure, it is apparent that the conductivity of C 56 B 2 N 2 and C 54 B 3 N 3 increase largely when compared with C 60 and C 58 B 1 N 1 at similar temperature ranges. It was also concluded from Figure that the conductivity of C 60 sheet will not be influenced by the foreign adsorbed molecules due to their weak interaction with the sheet. However, the interaction of H 2 O with various BN doped sheets greatly influences (decreases) the conductivity. All the sheets show positive conductivity at 300 K except the C 58 B 1 N 1 -H 2 O system, as in this case, the band gap increased after adsorption, which justifies the reduction in the conductivity. Although our theoretical calculation shows that as we increase the temperature by 50-100 K, all the systems show conductivity of the order of 10 13 Ω -1 cm -1 s -1 . These results also conclude that one-to-one mapping between the conductivity and their corresponding bandgap. The work function (Φ) serves as a crucial parameter to understanding the electronic behaviour of metal-borophene systems, as it quantifies the minimum energy required to extract an electron from the Fermi level to the vacuum level. This property is essential to evaluate the suitability of a material for applications in electronics, catalysis, and sensing technologies. The electrostatic potential is computed along a specific direction, commonly the zaxis, to determine the vacuum potential in slab geometries. The vacuum region is far enough from the material's surface where no atomic influence is present; by analyzing this region, a flat and constant electrostatic potential value can be extracted, representing the vacuum potential. The work function (Φ) was performed using Equation 6 is then determined using the following relation.