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https://doi.org/10.3389/fmats.2021.745698
Title: | A Systematic Approach for Semiconductor Half-Heusler | Authors: | Lim, Wei Yang Samuel Zhang, Danwei Duran, Solco Samantha Faye Tan, Xian Yi Tan, Chee Kiang Ivan Xu, Jianwei Suwardi, Ady |
Keywords: | band structure Heusler hybridization orbital theory semiconductor thermoelectric Zintl |
Issue Date: | 8-Nov-2021 | Publisher: | Frontiers Media S.A. | Citation: | Lim, Wei Yang Samuel, Zhang, Danwei, Duran, Solco Samantha Faye, Tan, Xian Yi, Tan, Chee Kiang Ivan, Xu, Jianwei, Suwardi, Ady (2021-11-08). A Systematic Approach for Semiconductor Half-Heusler. Frontiers in Materials 8 : 745698. ScholarBank@NUS Repository. https://doi.org/10.3389/fmats.2021.745698 | Rights: | Attribution 4.0 International | 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. © Copyright © 2021 Lim, Zhang, Duran, Tan, Tan, Xu and Suwardi. | Source Title: | Frontiers in Materials | URI: | https://scholarbank.nus.edu.sg/handle/10635/231987 | ISSN: | 2296-8016 | DOI: | 10.3389/fmats.2021.745698 | Rights: | Attribution 4.0 International |
Appears in Collections: | Staff Publications Elements |
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