Research Information System
Materials Chemistry and Physics, vol.356, 2026 (SCI-Expanded, Scopus)
In this study, a comparative investigation of the three possible structural phases of the LiSiB compound was conducted. Among them, the β phase was identified as the most stable form thermodynamically and dynamically. Electronic structure analysis revealed that the β phase exhibits semiconducting behavior, with a pressure-sensitive band structure when calculated using the hybrid HSE06 functional. The observed narrowing of the band gap under increasing pressure suggests enhanced electronic conductivity. Mechanical analysis, including elastic constants and related parameters, confirmed the mechanical stability of the β phase across all pressure ranges, accompanied by a pressure-induced increase in structural rigidity. Optical property analysis showed pressure-dependent spectral shifts and an increasing refractive index, indicating the potential for tunable optoelectronic performance. Furthermore, phonon dispersion calculations affirmed the vibrational stability of the phase. These findings highlight the β-LiSiB phase as a promising candidate for high-pressure optoelectronic and mechanical applications. Also, thermoelectric properties have been investigated. Future pressure application strategies could further enhance its electronic structure and functional versatility.