Insights into novel MAX phases based on Mo2SiX (X = C, N) from first-principles calculations

Our present study reports the physical properties of the new MAX phases belonging to the 211-family, specifically Mo2SiX (X = C, N). The physical properties calculations for these MAX phases were conducted using the first-principles approach. The cohesive energy calculations for Mo2SiC and Mo2SiN revealed significant values of 6.57 eV and 5.94 eV, respectively, indicating the remarkable stability of these compounds and the presence of robust bonding among their constituent atoms. The investigated compounds showed metallic properties like other MAX phases. Interestingly, both MAX phases demonstrated non-magnetic behavior, attributed to their symmetrical electronic structures for up and down spin states. Additionally, we observed that these compounds exhibited optical refraction values exceeding 1 for infrared, visible, and UV light (energies below ∼ 10 eV). However, beyond 10 eV, they become less than 1 in response to higher-energy light. Furthermore, we comprehensively evaluated the absorption and reflection characteristics of these compounds. These results offer insightful information about the behavior of the Mo2SiX (X = C, N) for various advanced technological applications. [Display omitted] •Investigation into physical properties of 211-family MAX phases (Mo2SiX, X = C, N).•First-principles approach used for physical property calculations.•High cohesive energy and thermodynmic stability.•Detailed study of optical absorption and reflection characteristics.•Insights for advanced technological applications.