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The discovery of MAX phase borides has added a new dimension for research inthe materials science community. In this paper, a first-principles study of thenewly known MAX phase borides Zr2AB2 (A = In, Tl) has been carried out. Theestimated lattice constants and volumes of the unit cell are found to beconsistent with previous study. The dynamical and mechanical stability of thetitled compounds have been checked. Fundamental insights into the stiffnessconstants, elastic moduli, hardness parameters, brittleness and anisotropyindices are presented. The Variation of these mechanical properties wasexplained based on the Mulliken population analysis and charge density mapping(CDM). The electronic properties have been dealt with by considering electronicband structure and density of states (DOS) which confirmed the metallic natureof Zr2AB2 (A = In, Tl). The lowly dispersive energy bands along the c-directionconfirmed anisotropy in conductivity. The analysis of DOS revealed the dominantcontribution from Zr-d orbitals to the conductivity with a small contributionfrom the In/Tl-p states contributing at the Fermi level. The Debye temperature(Theta-D), minimum thermal conductivity (Kmin), Gruneisen parameter and meltingtemperature (Tm) have been calculated. The higher values of Theta-D and Tm, andlower value of Kmin for Zr2AB2 (A = In, Tl) compared to those of Zr2AC (A = In,Tl). Besides, the specific heat capacities, thermal expansion coefficient, anddifferent thermodynamic potential functions have been calculated. The opticalconstants have been studied to reveal their possible relevance for applicationpurposes. The reflectivity spectra revealed the applicability of Zr2AB2 (A =In, Tl) as cover materials to diminish the solar heating. The studied physicalproperties of Zr2AB2 (A = In, Tl) are compared with those of other relevant 212and 211 MAX phase nanolaminates.

Enhanced thermo-mechanical properties of 212 MAX phase borides Zr2AB2 (A = In, Tl): an ab-initio understanding