Next Article in Journal
Energy Storage Analysis of a Mixed R161/MOF-5 Nanoparticle Nanofluid Based on Molecular Simulations
Next Article in Special Issue
Fully Ab-Initio Determination of the Thermoelectric Properties of Half-Heusler NiTiSn: Crucial Role of Interstitial Ni Defects
Previous Article in Journal
Void Formation/Elimination and Viscoelastic Response of Polyphenylsilsesquioxane Monolith
Previous Article in Special Issue
Synthesis and Thermoelectric Properties of Pd-Doped ZrCoBi Half-Heusler Compounds
Open AccessFeature PaperReview

Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles

State Key Laboratory of Silicon Materials, School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, China
*
Author to whom correspondence should be addressed.
Materials 2018, 11(5), 847; https://doi.org/10.3390/ma11050847
Received: 10 May 2018 / Revised: 16 May 2018 / Accepted: 17 May 2018 / Published: 19 May 2018
(This article belongs to the Special Issue Half-Heusler, Silicide and Zintl-type Thermoelectric Materials)
Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained popularity as promising high-temperature thermoelectric (TE) materials due to their excellent electrical properties, robust mechanical capabilities, and good high-temperature thermal stability. With the help of first-principles calculations, great progress has been made in half-Heusler thermoelectric materials. In this review, we summarize some representative theoretical work on band structures and transport properties of HH compounds. We introduce how basic band-structure calculations are used to investigate the atomic disorder in n-type MNiSb (M = Ti, Zr, Hf) compounds and guide the band engineering to enhance TE performance in p-type FeRSb (R = V, Nb) based systems. The calculations on electrical transport properties, especially the scattering time, and lattice thermal conductivities are also demonstrated. The outlook for future research directions of first-principles calculations on HH TE materials is also discussed. View Full-Text
Keywords: thermoelectric; half-Heusler; first-principles; band structure; transport properties thermoelectric; half-Heusler; first-principles; band structure; transport properties
Show Figures

Figure 1

MDPI and ACS Style

Fang, T.; Zhao, X.; Zhu, T. Band Structures and Transport Properties of High-Performance Half-Heusler Thermoelectric Materials by First Principles. Materials 2018, 11, 847.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop