The Band Structure, Density of States (DOS), and Projected Density of States (PDOS) provide crucial insights into the electronic modifications induced by the adsorption of H 2 O, CO 2 , and N 2 molecules on pristine and BN-doped C 60 sheets. The analysis highlights how adsorption alters electronic properties, particularly in BN-doped systems, while leaving the band gap of pure C 60 largely unaffected. The calculated band structure and DOS of all the four different systems along with the CO 2 and N 2 adsorbed system are shown in SI, whereas the H 2 O adsorbed band structure with DOS are displayed in Figure . In addition, the band gap, along with the HOMO/LUMO values of the various systems, are also provided in Table . The band structure analysis of the studied nanosheets reveals that all four systems-C 60 , C 58 B 1 N 1 , C 56 B 2 N 2 , and C 54 B 3 N 3 -exhibit an indirect bandgap, with the Valence Band Maximum (VBM) located at the Γ-point and the Conduction Band Minimum (CBM) positioned at the Xpoint of the Brillouin zone. The substantial dispersion observed in the band structures, as shown in Figure , confirms the semiconducting nature of these materials. The parabolic nature of the CBM and VBM further suggests that deformation potential theory can describe these systems well, which is crucial for understanding charge transport properties. Since Density Functional Theory (DFT) calculations using the Perdew-Burke-Ernzerhof (PBE) functional are known to underestimate the bandgap, we also employed the Heyd-Scuseria-Ernzerhof (HSE06) functional for a more accurate estimation of band gap. The computed bandgap values using both PBE and HSE functional for the pristine and BN doped sheets, along with adsorbed molecules, are shown in Figure . The computed DOS and band structures further validate the changes induced by adsorption. In pristine C 60 , the band structure remains unchanged before and after gas adsorption, confirming that its electronic properties are robust against molecular interactions. The band gap remains intact, indicating a negligible impact on charge transport properties. However, in BN-doped sheets, the adsorption of H 2 O leads to a noticeable redistribution of states near the Fermi level, suggesting enhanced electronic interactions. This redistribution hints at possible changes in conductivity, particularly in catalytic and sensor applications. However, the adsorption of CO 2 and N 2 does not significantly alter the DOS or band structure, reaffirming their weaker interaction with the doped sheets.