First-principles study of electronic, mechanical, and optical properties of M 3 GaB 2 (M = Ti, Hf) MAX phases

• Published in: Heliyon Vol. 10; no. 13; p. e33651
• Main Authors: Ishtiaq, A K M Naim, Uddin, Md Nasir, Afsary, Noor, Alam, Md Koushik, Islam, Shariful, Rasel, Md Omar Faruk, Ali, Md Ashraf, Hoque, Karimul
• Format: Journal Article
• Language: English
• Published: England 15.07.2024
• Subjects: Electronic properties; Optical properties; MAX phases; Mechanical properties; DFT study
• ISSN: 2405-8440; 2405-8440

Integrating ceramic and metallic properties in MAX phases makes them highly desirable for diverse technological applications. In this study, through first-principles density functional theory (DFT), we investigated the physical properties of two new 312 MAX compounds, M GaB (M = Ti, Hf). Chemical stability is confirmed via formation energy assessment, while mechanical stability is established by determining elastic stiffness constants. A thorough analysis of mechanical behaviors includes bulk modulus, shear modulus, Young's modulus, and hardness parameters. M GaB demonstrates elastic constants and moduli closely aligned with other 312 carbides. Understanding the electronic band structure and density of states (DOS) sheds light on metallic properties, with anisotropy in electrical conductivity clarified through energy dispersion analysis. Investigation of photon interaction with titled compounds, including dielectric constants (real and imaginary parts), refractive index, absorption coefficient, photoconductivity, reflectivity, and energy loss function, has been carried out. The potential of M GaB borides as a coating to reduce solar is evaluated based on the reflectivity spectra. These findings deepen our understanding of material properties and suggest diverse applications for M GaB in various technological domains.