The Stability and Electronic and Thermal Transport Properties of New Tl‐Based MAX‐Phase Compound Ta2TlX (X: C or N)

Abstract

Herein, a comprehensive computational investigation of the stability and mechanical, electronic, and thermal transport properties of two new Tl‐based MAX‐phase compounds Ta2TlC and Ta2TlN is presented. The negative values of the formation energy ensure the chemical stability of the materials. Moreover, the analysis of phonon dispersion and elastic constants shows that the compounds are dynamically and mechanically stable. From the electronic structures, the miss of bandgap at the Fermi level reveals the metallic nature of the compounds, and state densities indicate the difference between the conductivities of the two compounds. Furthermore, interestingly low thermal conductivities are obtained for both compounds. Finally, the ambition is that this report will inspire new theoretical and experimental studies on these compounds.