The effect of strain on qHP C 60 and qHP C 54 B 3 N 3 shows similar behaviour compared to qHP C 58 B 1 N 1 sheet. This anomaly arises as the cyclic arrangement of three BN pairs provides an environment equivalent to three CC pairs (iso-electronic). On applying negative strain, the bandgap for system II shows a large deviation compared to systems I and III. In contrast, applying positive strain along the x-axis leads to a decrease in band gap for systems I and III, but for system I, it increases then decreases. The band gaps of fullerene monolayers decrease roughly linearly with increasing tensile strain. However, their band gaps' response to compressive strain is non-linear, as the conduction band maximum shifts among various high-symmetry k-points. Additionally, the effective masses of electrons and holes show significant anisotropy and can be adjusted by applying compressive and tensile strains. This suggests that the monolayer of doped BN fullerene sheets holds considerably better potential for device modelling applications. Figure presents the calculated band structures and total density of states (DOS) for qHPs for (a) C 60 , (b) C 58 B 1 N 1 , and (c) C 54 B 3 N 3 . All three systems display a direct bandgap with the valence band maximum (VBM) and conduction band minimum (CBM) at the Γ-point of the Brillouin zone, showing significant band dispersion. The parabolic nature of the CBM and VBM in qHP C 58 B 1 N 1 indicates the applicability of the deformation potential theory compared to the other two structures, which have comparatively flat bands. In a recent study, the qTP structures of fullerene and its similar doped counterparts demonstrate VBM and CBM located at Γ and X -point of the Brillouin zone with an indirect band gap . There appears to be a slight mismatch between the band structure and DOS in Figure . This minor discrepancy is due to the smearing applied to the NSCF calculations, which helps to smooth the DOS and eliminate wrinkles in the curve. Due to the known underestimation of bandgaps by DFT with the PBE functional , the HSE functional was also used for accurate bandgap determination. The bandgaps calculated us- scriptive DFT parameters like chemical potential µ , global softness (S), global hardness η , and electrophilicity ω provide an effective method for understanding the effects of doping on chemical reactivity. The equations are as follows: