First‐principles investigation of structural, mechanical, and optoelectronic properties of Hf2AX (A═Al, Si and X═C, N) MAX phases

• DOI: 10.1111/jace.19567
• Publication Date: 2023-11-23T23:33:44Z
• Authors: Mubashar Ali; Zunaira Bibi; Muhammad Wasim Yo...; Kashif Majeed; Muhammad Asif Iqbal
• Keywords: Density of states

Abstract In this work, we have employed the first‐principles calculations to investigate phase stability and mechanical optoelectronic characteristics of Hf 2 AX (A═Al, Si X═C, N) MAX phases. Phase stabilities compounds been evaluated by formation enthalpy computations phonon dispersion curves, which indicate that all studied are structurally dynamically stable. The has determined elastic stiffness constants, confirms phases mechanically computed results for Pugh's Poisson ratios brittle nature It is interesting note Si‐based possess high values B / G , indicating they harder than Al‐based compounds. obtained band structures partial density states metallic character strong hybridization d‐orbitals with p‐orbitals N comparatively weaker (Hf) Al/Si observed. presence pseudogaps near Fermi energy level emerges due orbital involving Hf, Al/Si, C/N atoms. analysis charge difference maps reveals a covalent bond between atoms, whereas relatively seen Furthermore, numerous optical investigated account behavior those impinging electromagnetic rays. highest absorptivity noticed within range 7.5–12.5 eV. spectra in 1.7 eV (IR) 9 ultraviolet (UV) observed phases, predicting their suitability as proficient absorbers UV region. Intriguing properties anticipated be appropriate materials variety applications.