Comprehensive study of structural, mechanical, dynamical, electronic, magnetic, and optical properties of Ti3GeC2 and Ti3SiC2 compounds via DFT approach

We explored the multi-properties of Ti₃GeC₂ & Ti₃SiC₂ MAX phase compounds, and found them to be structurally, mechanically and dynamically stable. Similarly, an investigation of their electronic and magnetic properties showed that Ti₃GeC₂ possesses metallic and non-magnetic properties for GGA: PBE functional, while metallic and magnetic properties for the GGA: PBE+U functional. Furthermore, Ti₃SiC₂ has metallic and non-magnetic properties for both functional. Our study on the mechanical properties of these materials demonstrated properties such as significant hardness, metallic like bonding, anisotropy & crystallanity, bond stretching, brittle & stiffness quality, and high melting point. The study of optical properties of Ti₃GeC₂ & Ti₃SiC₂, showed slow rate of light propagation, high reflectivity, low transparency, and maximum optical energy loss in IR region. Based on these findings, Ti₃GeC₂ & Ti₃SiC₂ materials can be used in the field of aerospace, nuclear reactors, optoelectronics, energy storage and heating applications.