Abstract

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 a 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 provide clarity to the semiconducting behavior (VEC = 18) of half-Heusler. Eighteen-electron half-Heusler usually exhibits good thermoelectric properties owing to favorable electronic structures such as narrow bandgap (<1.1 eV), thermal stability, and robust mechanical properties. The insights derived from this review can be used to design high-performance half-Heusler thermoelectrics.

Highlights

  • There is an appreciating interest to clean energy solutions on combating climate change

  • A study on crystal symmetry-protected non-bonding orbital in HH done by Zhou and colleagues suggests that simultaneous coupling of high density of states (DOS) and high charge mobility is plausible for enhanced TE (Zhou et al, 2018)

  • This contrasts with a large effective mass, m*, which is favorable for high S, which leads to reduction in mobility and electrical conductivity, σ (Pei et al, 2012)

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Summary

A Systematic Approach for Semiconductor Half-Heusler

Wei Yang Samuel Lim 1, Danwei Zhang 1, Solco Samantha Faye Duran 1, Xian Yi Tan 1, Chee Kiang Ivan Tan 1, Jianwei Xu 1 and Ady Suwardi 1,2*. The key to designing a half-Heusler begins from the understanding of atomic interactions within the compound. This pool of knowledge in half-Heusler compounds is briefly segregated in many papers for specific explanations. This review aims to simplify the study of a 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 provide clarity to the semiconducting behavior (VEC 18) of half-Heusler. Eighteen-electron half-Heusler usually exhibits good thermoelectric properties owing to favorable electronic structures such as narrow bandgap (

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