Insight into the structural, elastic, optoelectronic, and thermodynamic properties of GaXF₃ (X = Se, Si) via density functional theory

The pursuit of new materials with tailored properties is essential for advancing technology. This research focuses on GaXF₃ (X = Se, Si) fluoroperovskites, utilizing the density functional theory approach. The study begins by assessing structural properties, revealing stable configurations for both compounds. The results from phonon calculations confirm the thermodynamic stability of the compounds. The relationship between elastic constants, confirms their mechanical stability. Elasticity analysis using the IRelast package indicates their resilience, anisotropic characteristics, and mechanical stability. Electronic properties, including band structure, density of states, and electronic band gaps, show that both materials have a metallic nature. Additionally, optical properties, such as dielectric constants, absorption coefficients, and refractive indices, are explored, providing insights into their interactions with light for optoelectronic applications. Optical property calculations for both GaSeF₃ and GaSiF₃, indicate their potential suitability for use in optoelectronic devices, particularly LEDs, due to their absorption within the UV–Vis range. These results encompass properties such as reflectivity, refractive index, and absorption coefficients, indicating their relevance to potential applications in optoelectronic devices. These findings enhance our understanding of these materials and lay the groundwork for future advancements in advanced materials science.