Energy harvesting potential of LiHfIrZ (Z = Si, Ge) quaternary Heusler alloys: a first-principles computational study (opens in new tab)

In the present study, optoelectronic, thermoelectric (TE), and elastic characteristics of LiHfIrZ Heusler alloys (HAs) (Z = Ge and Si) are studied through first-principles calculations and semi-classical Boltzmann transport theory. The structural properties were studied using the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional, while electronic and transport properties were analysed using the Tran-Blaha modified Becke-Johnson potential. The calculated...