2021/01/31 by M. M. Hossain, M. A. Ali, M. M. Uddin +3 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Anisotropy #Band gap #Boron #Boron and Carbon Nanomaterials Research #Brittleness #Chemistry #Composite material #Computational chemistry #Condensed matter physics #Debye model #Density functional theory #Density of states #Direct and indirect band gaps #Fermi level #Fracture toughness #Intermetallics and Advanced Alloy Properties #Lattice constant #MXene and MAX Phase Materials #Materials science #Optics #Optoelectronics #Thermal expansion #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/5.0047139
35 pages, 12 figures, 8 Tables (will be submitted for publication in reputed journal)
arxiv created 2021/01/31 · openalex publication_date 2021/05/05 · arxiv updated 2021/05/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, and thermodynamic properties of novel boron-rich compounds B6X (X = S, Se) have been explored using density functional theory. The estimated structural lattice parameters were consistent with the prior report. The mechanical and dynamical stability of these compounds have been established theoretically. The materials are brittle in nature and elastically anisotropic. The value of fracture toughness, KIC for the B6S and B6Se, are ∼ 2.07 MPam0.5, evaluating the resistance to limit the crack propagation inside the materials. Both B6S and B6Se compounds possess high hardness values in the range of 31–35 GPa and have the potential to be prominent members of the class of hard compounds. Strong covalent bonding and sharp peak at low energy below the Fermi level confirmed by partial density of states (PDOS) resulted in the high hardness. The profile of band structure as well as density of states assesses the indirect semiconducting nature of the titled compounds. The comparatively high value of Debye temperature (ΘD), minimum thermal conductivity (Kmin), lattice thermal conductivity (kph), low thermal expansion coefficient, and low density suggest that both boron-rich chalcogenides might be used as thermal management materials. Large absorption capacities in the mid-ultraviolet region (3.2–15 eV) of the studied materials and low reflectivity (∼16%) are significantly noted. Such favorable features give promise to the compounds under investigation to be used in UV surface-disinfection devices as well as medical sterilizer equipment applications. Excellent correlations are found among all the studied physical properties of these compounds.