Ab Initio Investigation of the Stability, Electronic, Mechanical, and Transport Properties of New Double Half Heusler Alloys Ti2Pt2ZSb (Z = Al, Ga, In)

Abstract

This research aimed to explore the structural, electronic, mechanical, and vibrational properties of double half Heusler compounds with the generic formula Ti2Pt2ZSb (Z = Al, Ga, and In), using density functional theory calculations. The generalized gradient approximation within the PBE functional was employed for structural relaxation and for calculations of vibrational and mechanical properties and thermal conductivity, while the hybrid HSE06 functional was employed for calculations of the electronic properties. Our results demonstrate that these compounds are energetically favorable and dynamically and mechanically stable. Our electronic structure calculations revealed that the Ti2Pt2AlSb double half Heusler compound is a non-magnetic semiconductor with an indirect band gap of 1.49 eV, while Ti2Pt2GaSb and Ti2Pt2InSb are non-magnetic semiconductors with direct band gaps of 1.40 eV. Further analysis, including phonon dispersion curves, the electron localization function (ELF), and Bader charge analysis, provided insights into the bonding character and vibrational properties of these materials. These findings suggest that double half Heusler compounds are promising candidates for thermoelectric device applications and energy-conversion devices, due to their favorable properties.