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.

A DFT calculation of electronic structures, magnetic, and thermoelectric properties of the new equiatomic quaternary Heusler alloy RuTiCrSi

“…Between the acoustical and longitudinal optical branches exist a band gap about 0.45 THz. Also, the result reveals low frequency acoustic branches which contribute to low thermal conductivity [58].…”

A Density Functional Theory Exploration of Cs2B′B″I6 (B′B″: BeCa, BeSr, GeCd, GeBe, GeMg) Halide Double Perovskites for Optimal Solar Cell and Renewable Energy Applications

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Overview in Technical Synthesis and Applications of Zr2AC (A= In, Sn, Pb, Al, S and Se) MAX phases: a brief review

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“…MAX phase perform excellently in a variety of technological and industrial application , including machinable refractories ,ductile, hightemperature heating components, electrical connections for coatings, nuclear application, superconductivity ,fuel cells, nuclear industries, and spintronics, which have recently demonstrated promise as thermal barrier coatings (TBC) [11].…”