Synthesis and structural characterization of Sb-doped TiFe2Sn Heusler compounds

TL;DR

This study synthesizes and characterizes Sb-doped TiFe2Sn Heusler compounds, revealing structural stability, phase purity, and slight improvements in thermoelectric properties with low-level Sb doping, relevant for sustainable energy applications.

Contribution

It provides the first detailed synthesis, structural analysis, and property evaluation of heavily Sb-doped TiFe2Sn Heusler compounds, confirming phase stability and microstructural effects.

Findings

Sb substitution decreases lattice parameter.

Annealing improves electrical and thermoelectric properties.

Low Sb doping slightly enhances thermoelectric performance.

Abstract

Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made possible by adjusting the chemical composition, these materials are currently considered for the possible use in sustainable technologies such as solar energy and thermoelectric conversion. According to theoretical predictions, Sb substitution in the TiFe2Sn full-Heusler compound is thought to yield band structure modifications that should enhance the thermoelectric power factor. In this work we tested the phase stability and the structural and microstructural properties of such heavily-doped compounds. We synthesized polycrystalline TiFe2Sn1-xSbx samples (x=0,0.1,0.2 and 1.0) by arc melting, followed annealing. The structural characterization, performed by x-ray powder diffraction and microscopy analyses, confirmed the formation of the Heusler AB2C structure (cF16, Fm-3m, prototype: MnCu2Al) in all samples, with only few percent amounts of secondary phases and only slight deviations from nominal stoichiometry. With increasing Sb substitution we found a steady decrease of the lattice parameter, confirming that the replacement takes place at the Sn site. Quite unusually, the as cast samples exhibited a higher lattice contraction than the annealed ones. The fully substituted x=1.0 compound, again adopting the MnCu2Al structure, does not form as stoichiometric phase and turned out to be strongly Fe deficient.The physical behavior at room temperature indicated that annealing with increasing temperature is beneficial for electrical and thermoelectrical transport. Moreover, we measured a slight improvement of electrical and thermoelectrical properties in the x=0.1 sample and a suppression in the x=0.2 sample, as compared to the undoped x=0 sample.