Probing the influence of boron nitride doping on the two-dimensional qHP C 60 monolayer: An investigation integrating first-principles and classical approaches

This research examines the structural, chemical, electronic, and optical properties of fullerene-based 2D qHP polymer sheets doped with and without boron and nitrogen. Utilizing density functional theory (DFT) with PBE and HSE functionals, alongside van der Waals interactions and classical simulations, we discovered that BN-doped qHP C 60 materials show improved conductivity and adsorption characteristics, exhibiting semiconducting behaviour with increased carrier mobility. qHP C 58 B 1 N 1 shows high conductivity ( similar to 10 12 Omega -1 cm -1 s -1 at 300 K) compared to qHP C 60 and qHP C 54 B 3 N 3 . These qHP sheets have cohesive energies of -8.75 (C60), C 60 ), -8.70 ( C 58 B 1 N 1 ), and -8.67 ( C 54 B 3 N 3 ), in the unit of eV, indicating greater stability than graphene and h-BN. Optical analysis suggests qHP C 60 can absorb UV photons up to 1.1 eV, having an optical bandgap estimated to be between 0.95 and 1.65 eV and a refractive index larger than one. They have moderate direct electronic bandgaps and anisotropic mechanical properties, with Young's modulus of 180-200 GPa. These structures transition abruptly from elastic to fracture at a critical strain threshold, with similar thermal stability and melting points around 3900 K. These results highlight the potential of a single dopant pair in qHP fullerene