Probing the Influence of Boron Nitride Doping on the Two-Dimensional qHP C60 Monolayer: An Investigation Integrating First-Principles and Classical Approaches

This research investigates the electronic and dynamic properties of 2D qHP polymer sheets made of fullerene, with and without boron and nitrogen doping. Using density functional theory (DFT) with PBE and HSE functionals, including van der Waals in- teractions and classical simulations, we found that BN-doped qHP C60 materials exhibit enhanced conductivity and adsorption characteristics, demonstrating semiconducting behaviour with higher carrier mobility. qHP C58B1N1 shows ultra-high conductivity (∼ 1012 Ω−1cm−1s−1 at room temperature). These qHP sheets have cohesive energies of -8.75 (C60), -8.70 (C58B1N1), and -8.67 (C54B3N3), in the unit of eV, indicating greater stability than graphene and h-BN. Optical analysis suggests qHP C60 can absorb UV photons up to 1.1 eV, with a refractive index greater than one and an estimated optical bandgap of 0.95–1.65 eV. They have moderate direct electronic bandgaps and anisotropic mechanical properties, with Young’s modulus of 180-200 GPa. These struc- tures transition abruptly from elastic to fracture at a critical strain threshold, with similar thermal stability and melting points around 3900K.