Scrutinizing the Electronic structure, Magnetic, Mechanical, Thermodynamic, Optical and Thermoelectric Properties of Lead-free Hafnium-based Hf2VX (X = Si, Sn) full Heusler alloys

Abstract

The study of energy harvesting and thermoelectric materials has drawn more attention in the last several years. The great thermal stability of these materials is advantageous for thermoelectric devices, in addition to their structural capacity for showcasing and incorporating diverse novel concepts to augment the thermoelectric figure of merit. In the current study, we have predicted the physical properties of Hf₂VX (X = Si, Sn) Heuslers using density functional theory in conjunction with the Boltzmann transport scheme. The strength and ductility of these materials are ascertained by simulating elastic characteristics The exchange correlation potential is handled via the modified Becke–Johnson potential (mBJ) and the generalized gradient approximation of Perdew, Burke, and Ernzerhof (GGA-PBE). Near the Fermi level, the band profiles for Hf₂VSi and Hf₂VSn Heuslers were found to be n-type indirect band-gap respectively. The thermodynamic stability of these materials is approved by the formation and cohesive energy. The relationships between different transport parameters are predicted using the band occupation and density of states in the post DFT treatment. Slack’s equation has identified the most significant lattice component of heat conductivity with great precision. These materials are likely to find use in the design of memory devices and future thermoelectric and energy harvesting materials due to their half-metallic nature and efficient thermoelectric parameters, such as electrical conductivity, Seebeck coefficient, thermal conductivity, power factor, and ZT.