DFT assessment on stabilities, electronic and thermal transport properties of CoZrSb1−xBix half-Heusler alloys and their superlattices

Herein, an ab initio study was conducted to investigate the properties of CoZrSb 1− x Bi x half-Heusler alloys and their (CoZrSb) n /(CoZrBi) n superlattices. The structural stability revealed that the α-phase minimized the total energy and was introduced as the ground-state structure for all studied materials. The chemical and dynamic stability of these materials was investigated. In addition, the elastic constants showed that the mechanical stability criteria were satisfied, confirming that materials were mechanically stable. From the electronic structures, the bandgap at the Fermi level confirmed the semiconductor behavior of all materials. The thermal transport properties were analyzed using Slack’s model and the BoltzTraP package. The obtained lattice and electronic thermal conductivity results suggest that these materials can be used as promising materials for thermoelectric devices owing to their low thermal conductivity.