Density Functional Theory Unveils the Secrets of SiAuF3 and SiCuF3: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties

Abstract

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 SiAuF3 and SiCuF3. 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, SiAuF3 and SiCuF3 reveal their cubic nature, with SiCuF3 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 SiCuF3 exhibiting increased anisotropy compared to SiAuF3. Our analysis of optical properties unravels distinct characteristics. SiCuF3 boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF3 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 SiAuF3 absorbing maximum energy at 6.9 eV and SiCuF3 at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF3 and SiCuF3 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, SiAuF3 and SiCuF3 stand out as promising candidates, ready to shape the future of these fields.