Exploring the electronic structure, mechanical stability and optoelectronic responses of arsenic-based M2AsX (M = Nb, Mo and X = C, N) MAX phase ceramics

Abstract

This study utilizes first-principles computations to examine the electronic structure, mechanical stability, and optoelectronic responses of arsenic-based $M_2\text{AsX}$ (M = Nb, Mo and X = C, N) ceramics. We assessed the stability of these compounds by calculating their formation enthalpies and phonon dispersion curves, which showed that all the compounds we examined are stable and can be synthesized successfully. The robustness of these materials was also analyzed using elastic constants, which further confirmed that the $M_2\text{AsX}$ phases are stable and not prone to mechanical instability. Furthermore, the ductility or brittleness of the studied $M_2\text{AsX}$ compounds have been assessed by some other mechanical parameters such as Pughs and Poisson ratio, Cauchy pressure, and anisotropy factors. The acquired band structures and density of states demonstrate the metallic nature of all $M_2\text{AsX}$ compounds. Additionally, we have explored the several optical attributes $M_2\text{AsX}$ compounds in order to understand how these compounds interact with incoming electromagnetic radiation. The remarkable features of $M_2\text{AsX}$ compounds are expected to render them suitable for a range of applications.