Opening the Bandgap of Metallic Half-Heuslers via the Introduction of d-d Orbital Interactions.

ABSTRACT: Half-Heusler compounds with semiconducting behavior have been developed as high-performance thermoelectric materials for power generation. Many half-Heusler compounds also exhibit metallic behavior without a bandgap and thus inferior thermoelectric performance. Here, taking metallic half-Heusler MgNiSb as an example, a bandgap opening strategy is proposed by introducing the d-d orbital interactions, which enables the opening of the bandgap and the improvement of the thermoelectric performance. The width of the bandgap can be engineered by tuning the strength of the d-d orbital interactions. The conduction type and the carrier density can also be modulated in the Mg_{1- x} Ti_x NiSb system. Both improved n-type and p-type thermoelectric properties are realized,

SUBMITTER: Li A 

PROVIDER: S-EPMC10427359 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature