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We have used density functional theory to study the recently predicted MAXphase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal,and optical properties have been investigated for the first time. A goodagreement of the obtained lattice constants with the reported values confirmedthe well accuracy of the present calculations. The stiffness constants (Cij)attest to the mechanical stability of all title compounds. The mechanicalbehaviors have been scrutinized discreetly by considering the bulk modulus,shear modulus, Youngs modulus, as well as hardness parameters. The brittlenature of Hf2AB (A = Pb, Bi) borides has also been confirmed. The electronicband structure and density of states (DOS) revealed the metallic behavior ofthe titled materials. The anisotropy in electrical conductivity has beendisclosed by considering the energy dispersion along different directions. Thevariation of Vickers hardness is explained in terms of the total DOS of Hf2AB(A = Pb, Bi). The anisotropic nature of the mechanical properties of the phaseshas also been studied. The technologically important parameters (Debyetemperature, minimum thermal conductivity, and Gr\"uneisen parameter) have alsobeen used to evaluate the thermal behaviors of the titled materials. Thepossibility of Hf2AB (A = Pb, Bi) for use as coating materials has beenassessed by studying the reflectivity.

Physical properties of predicted MAX phase borides Hf2AB (A = Pb, Bi): a DFT insight