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An interesting class of ternary metallic borides, known as the 212 MAX phaseborides, is the recent advancement of the MAX phase family. In this article,results from ab-initio calculations on unexplored Ti$_2$PB$_2$, Zr$_2$PbB$_2$,and Nb$_2$AB$_2$ [A = P, S] are reported wherein Ti$_2$PB$_2$ along with its211 boride phase Ti$_2$PB are predicted for the first time. The stability wasconfirmed by calculating the formation energy, phonon dispersion curve, andelastic stiffness constants. The obtained elastic constants, elastic moduli,and Vickers hardness values of Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A= P, S] were found to be significantly larger than those of their counterparts211 borides and carbides, in a trend similar to other 212 borides. The studiedcompounds are brittle like most of the MAX and MAB phases. The electronic bandstructure and density of states revealed the metallic nature of the titledborides. Several thermal parameters were explored, certifying the suitabilityof Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] compared to their counterparts, and asimilar trend was found for the other 212 borides. The obtained results predictthat Ti2PB2, Zr2PbB2, and Nb2AB2 [A = P, S] have significant potential for useas efficient thermal barrier coating materials. The response of Ti$_2$PB$_2$,Zr$_2$PbB$_2$, and Nb$_2$AB$_2$ [A = P, S] to the incident photon was studiedby computing the dielectric constant (real and imaginary part), refractiveindex, absorption coefficient, photoconductivity, reflectivity, and energy lossfunction. The ability to protect from solar heating was revealed from thestudied reflectivity spectra. In this work, we have explored the physical basisof the improved thermo-mechanical properties of 212 MAX phase borides comparedto their carbide and boride counterparts.

The rise of 212 MAX phase borides, Ti$_2$PB$_2$, Zr$_2$PbB$_2$, and  Nb$_2$AB$_2$ [A = P, S]: DFT insights into the physical properties for  thermo-mechanical applications