Semiclassical transport properties of IrGa₃: a promising thermoelectric material

IrGa₃ is an intermetallic compound which is expected to be a metal, but a study on the electronic properties of this material to confirm its metallic character is not available in the literature. In this work, we report for the first time a first-principles density functional theory and semiclassical Boltzmann theory study of the structural, electronic and transport properties of this material. The inclusion of the spin-orbit coupling term is crucial to calculate accurately the electronic properties of this compound. We have established that IrGa₃ is an indirect semiconductor with a narrow gap of 0.07 eV. From semiclassical Boltzmann transport theory, it is inferred that this material, with the appropriate hole concentration, could have a thermoelectric figure of merit at room temperature comparable to other intermetallic compounds such as FeGa₃, though the transport properties of IrGa₃ are highly anisotropic.