A Systematic Approach for Semiconductor Half-Heusler

The key to designing a Half-Heusler begins from the understanding of atomic interactions within the compound. However, this pool of knowledge in Half-Heusler compounds is briefly segregated in many papers for specific explanations. The nature of the chemical bonding has been systematically explored for the large transition-metal branch of the half-Heusler family using density-of-states, charge-density, charge transfer, electron-localization-function, and crystal-orbital-Hamilton-population plots. This review aims to simplify the study of conventional 18-electron configuration Half-Heusler by applying rules proposed by renowned scientists to explain concepts such as Zintl-Klemm, hybridization and valence electron content (VEC). Atomic and Molecular orbital diagrams illustrate the electron orbital transitions and provides clarity to the semiconducting behavior (VEC=18) of Half-Heusler. 18-electron Half-Heusler usually exhibits good thermoelectric properties owing to favorable electronic structures such as narrow band gap (<1.1eV), thermal stability and robust mechanical properties. The insights derived from this review can be used to design high performance Half-Heusler thermoelectrics.