DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A = In, Sn)

212 MAX phase borides are new additions to the family with enhanced thermo-mechanical properties. In this article, first-principles calculations have been carried out explore mechanical properties, Vickers hardness, elastic anisotropy, thermal and optical properties of predicted thermodynamically stable compounds Hf2AB2 (A = In, Sn). The structural compared available data assess validity calculations. stability Sn) is established help computed stiffness constants (Cij). possible reason for hardness Hf2SnB2 explained based on analysis bonding strength, followed by electronic density states. Higher strength Hf2AC also indicated in light charge mapping. values Pugh ratio, Poisson’s ratio Cauchy pressure predict brittle character studied compounds. Besides, anisotropic nature titled investigated 2D 3D plots moduli along some well anisotropy indices. Thermal were calculating Debye temperature, minimum conductivity, Grüneisen parameter, melting temperature. superior such as real imaginary parts dielectric function, refractive index, extinction coefficient, absorption photoconductivity, reflectivity, loss function investigated.