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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
orbital theory
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.
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
ISSN: 2296-8016
DOI: 10.3389/fmats.2021.745698
Rights: Attribution 4.0 International
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