Density Functional Theory Unveils the Secrets of SiAuF 3 and SiCuF 3 : Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties.

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF 3 and SiCuF 3 . Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF 3 and SiCuF 3 reveal their cubic nature, with SiCuF 3 demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF 3 exhibiting increased anisotropy compared to SiAuF 3 . Our analysis of optical properties unravels distinct characteristics. SiCuF 3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF 3 exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF 3 absorbing maximum energy at 6.9 eV and SiCuF 3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF 3 and SiCuF 3 but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF 3 and SiCuF 3 stand out as promising candidates, ready to shape the future of these fields.