Using the Density Functional Theory (DFT) framework, firstprinciple simulations offer valuable quantum insights into nanostructured materials with high precision and cost-effectiveness. We conducted DFT calculations in this study using the QUANTUM ESPRESSO software package . The Perdew-Burke-Ernzerhof (PBE) functional described the electron-ion interaction using the generalized gradient approximation (GGA) . A plane wave basis set with a kinetic energy cut-off of 50 Ry for electron density and 500 Ry for charge density was utilized to optimize the structural configuration of fullerene-based systems. Brillouin zone (BZ) integration was performed using a 8 × 8 × 1 k-point grid for geometry optimization and 10 × 10 × 1 for electronic structure calculations . Atomic positions and cell parameters were fully relaxed until 10 -8 eV energy convergence was achieved. Van der Waals interactions were accounted for using DFT-D3 dispersion corrections . The HSE functional was also employed to compute bandgaps with 5 × 5 × 1 k-points due to the PBE functional's tendency to underestimate them. Electrical conductivity was calculated using the semi-classical Boltzmann equation under constant relaxation approximation, employing a dense 20 × 20 × 1 k-mesh for transport property calculations. The unit cell was designed to include pure and one and three pairs of BN atoms doped per C 60 fullerene, with a 20Å vacuum region introduced perpendicular to the sheet to prevent unwanted interactions between periodic images.