Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B₆X (X = S, Se): A comprehensive study via DFT approach

In the present study, structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, thermodynamic properties of novel boron-rich compounds B6X (X = S, Se) have been explored using density functional theory. The estimated lattice parameters were consistent with prior report. dynamical stability these established theoretically. materials are brittle in nature elastically anisotropic. value fracture toughness, KIC for B6S B6Se, ∼ 2.07 MPam0.5, evaluating resistance to limit crack propagation inside materials. Both B6Se possess high hardness values range 31–35 GPa potential be prominent members class hard compounds. Strong covalent bonding sharp peak at low energy below Fermi level confirmed by partial states (PDOS) resulted hardness. profile band structure as well assesses indirect semiconducting titled comparatively Debye temperature (ΘD), minimum thermal conductivity (Kmin), (kph), expansion coefficient, suggest that both chalcogenides might used management Large absorption capacities mid-ultraviolet region (3.2–15 eV) studied reflectivity (∼16%) significantly noted. Such favorable features give promise under investigation UV surface-disinfection devices medical sterilizer equipment applications. Excellent correlations found among all physical