is a boride-based compound with a rigid covalent structure that makes it a promising candidate for multifunctional applications under pressure. In this work, the structural, mechanical, electronic, optical, thermophysical, thermoelectric, and superconducting properties of under hydrostatic pressure of 0 GPa and 10 GPa were investigated using first-principles density functional theory (DFT). remains mechanically and dynamically stable at both pressures. Elastic analysis confirms that is brittle at ambient pressure. Although pressure increases shear resistance, the persistent directional bonding prevents a transition to full ductility. It is found that possesses a high level of elastic anisotropy, a high Debye temperature, and a high melting temperature. These properties indicate that it is suitable for high-temperature applications. shows significant UV absorption and photoconductivity, indicating potential for UV optoelectronics and plasmonic devices. A p-type transport suitable for high-temperature applications is observed from transport properties. Electron–phonon coupling calculations predict that is a superconductor with a of 6.533 K, which remains nearly unchanged at 10 GPa (6.55 K). These results highlight as a multifunctional boride with tunable properties under pressure.
Tasnim et al. (Wed,) studied this question.