This study explored the structural, chemical, electrical, and optical characteristics of pristine C 60 nanosheets, along with the effects of BN doping. Using quantum mechanical DFT calculations and classical molecular dynamics simulations, we found that all studied structures displayed significant negative cohesion energies, indicating their energetic stability. Both doped and pristine nanosheets were stable. Our global descriptor-DFT parameters showed the order of chemical reactivity as C 58 B 1 N 1 > C 54 B 3 N 3 > C 60 , suggesting a degree of chemical reactivity in all nanostructures. The analysis of the HOMO-LUMO gap and PDOS revealed that both pristine and BN-doped C 60 nanosheets are semiconduc-tors with bandgap ranges from 1.0-2.0 eV. Optical properties, including electron absorption spectra and circular dichroism, confirmed the optical activity of all nanosheets. Our classical MD simulations showed high mechanical strength and good thermal stability for qHP C 60 and BN-dopedC 60 systems. This comprehensive study highlights the diverse properties of C60 nanosheets and the influence of BN doping, suggesting their potential use in photovoltaic devices and 2D field-effect transistors. Future research will include ab initio calculations with more reliable hybrid functionals and different dopants to design efficient semiconducting materials for catalysis and optoelectronic devices.