Improving thermoelectric properties in double half-Heusler M8FexNi8−xSb8 (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection

Chaoyue Wang; Daoyong Cong; Guodong Tang; Xianglin Zhou; Jinghao Li

doi:10.1016/j.cej.2024.154313

Improving thermoelectric properties in double half-Heusler M₈Fe_xNi_8−xSb₈ (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection

Chaoyue Wang, Daoyong Cong, Guodong Tang, Xianglin Zhou^*, Jinghao Li

^*Corresponding author af dette arbejde

Institut for Mekanik og Produktion - Konstruktion og Produktion

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

Abstract

In this study, the modulation doping strategy combined with atomic-scale engineering is applied to the Double half-Heusler (DHH) system. Thermoelectric properties of multi-principal-element alloy Ti₂Zr₂Hf₂Nb₂Fe_xNi_8−xSb₈ are first improved through composition optimization and then modulation doping with nano-InSb. First-principles calculations indicate that strong phonon anharmonicity results in low intrinsic lattice thermal conductivity (κ_L). Synergistic high-mobility carrier injection and multiscale defects caused by lattice distortion, sluggish diffusion effect, and inhomogeneous doping decouple electron and phonon transport that extrinsically intensified phonon scattering and optimized carrier transport. Consequently, the ZT_max values of nano-InSb doped p-type (x = 5.6) and n-type (x = 2.4) samples are 0.6 and 0.36, respectively, which increased by 663 % and 350 %, compared with the InSb-free x = 5 sample. The corresponding κ_L near room temperature are as low as ∼2.7 and ∼2.3 W m⁻¹ K⁻¹, respectively. Furthermore, the p-type composition exhibits a relatively high power factor (∼2 mW m⁻¹ K⁻²), and the n-type samples show negligible bipolar effects at high temperatures. This work provides a novel strategy for the optimization of thermoelectric properties in DHH compounds.

Originalsprog	Engelsk
Artikelnummer	154313
Tidsskrift	Chemical Engineering Journal
Vol/bind	496
ISSN	1385-8947
DOI	https://doi.org/10.1016/j.cej.2024.154313
Status	Udgivet - sep. 2024

Adgang til dokumentet

10.1016/j.cej.2024.154313

Andre filer og links

Link to publication in Scopus

Citationsformater

@article{f6bed369085b4fc4838c5f3f80438491,

title = "Improving thermoelectric properties in double half-Heusler M8FexNi8−xSb8 (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection",

abstract = "In this study, the modulation doping strategy combined with atomic-scale engineering is applied to the Double half-Heusler (DHH) system. Thermoelectric properties of multi-principal-element alloy Ti2Zr2Hf2Nb2FexNi8−xSb8 are first improved through composition optimization and then modulation doping with nano-InSb. First-principles calculations indicate that strong phonon anharmonicity results in low intrinsic lattice thermal conductivity (κL). Synergistic high-mobility carrier injection and multiscale defects caused by lattice distortion, sluggish diffusion effect, and inhomogeneous doping decouple electron and phonon transport that extrinsically intensified phonon scattering and optimized carrier transport. Consequently, the ZTmax values of nano-InSb doped p-type (x = 5.6) and n-type (x = 2.4) samples are 0.6 and 0.36, respectively, which increased by 663 % and 350 %, compared with the InSb-free x = 5 sample. The corresponding κL near room temperature are as low as ∼2.7 and ∼2.3 W m−1 K−1, respectively. Furthermore, the p-type composition exhibits a relatively high power factor (∼2 mW m−1 K−2), and the n-type samples show negligible bipolar effects at high temperatures. This work provides a novel strategy for the optimization of thermoelectric properties in DHH compounds.",

keywords = "Double half-Heusler, Modulation doping, Multi-principal-element alloying, Thermoelectric",

author = "Chaoyue Wang and Daoyong Cong and Guodong Tang and Xianglin Zhou and Jinghao Li",

note = "Publisher Copyright: {\textcopyright} 2024 Elsevier B.V.",

year = "2024",

month = sep,

doi = "10.1016/j.cej.2024.154313",

language = "English",

volume = "496",

journal = "Chemical Engineering Journal",

issn = "1385-8947",

publisher = "Elsevier",

}

Improving thermoelectric properties in double half-Heusler M₈Fe_xNi_8−xSb₈ (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection. / Wang, Chaoyue; Cong, Daoyong; Tang, Guodong et al.
I: Chemical Engineering Journal, Bind 496, 154313, 09.2024.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - Improving thermoelectric properties in double half-Heusler M8FexNi8−xSb8 (M = TiZrHfNb)-InSb compounds via synergistic multiscale defects and high-mobility carrier injection

AU - Wang, Chaoyue

AU - Cong, Daoyong

AU - Tang, Guodong

AU - Zhou, Xianglin

AU - Li, Jinghao

PY - 2024/9

Y1 - 2024/9

N2 - In this study, the modulation doping strategy combined with atomic-scale engineering is applied to the Double half-Heusler (DHH) system. Thermoelectric properties of multi-principal-element alloy Ti2Zr2Hf2Nb2FexNi8−xSb8 are first improved through composition optimization and then modulation doping with nano-InSb. First-principles calculations indicate that strong phonon anharmonicity results in low intrinsic lattice thermal conductivity (κL). Synergistic high-mobility carrier injection and multiscale defects caused by lattice distortion, sluggish diffusion effect, and inhomogeneous doping decouple electron and phonon transport that extrinsically intensified phonon scattering and optimized carrier transport. Consequently, the ZTmax values of nano-InSb doped p-type (x = 5.6) and n-type (x = 2.4) samples are 0.6 and 0.36, respectively, which increased by 663 % and 350 %, compared with the InSb-free x = 5 sample. The corresponding κL near room temperature are as low as ∼2.7 and ∼2.3 W m−1 K−1, respectively. Furthermore, the p-type composition exhibits a relatively high power factor (∼2 mW m−1 K−2), and the n-type samples show negligible bipolar effects at high temperatures. This work provides a novel strategy for the optimization of thermoelectric properties in DHH compounds.

AB - In this study, the modulation doping strategy combined with atomic-scale engineering is applied to the Double half-Heusler (DHH) system. Thermoelectric properties of multi-principal-element alloy Ti2Zr2Hf2Nb2FexNi8−xSb8 are first improved through composition optimization and then modulation doping with nano-InSb. First-principles calculations indicate that strong phonon anharmonicity results in low intrinsic lattice thermal conductivity (κL). Synergistic high-mobility carrier injection and multiscale defects caused by lattice distortion, sluggish diffusion effect, and inhomogeneous doping decouple electron and phonon transport that extrinsically intensified phonon scattering and optimized carrier transport. Consequently, the ZTmax values of nano-InSb doped p-type (x = 5.6) and n-type (x = 2.4) samples are 0.6 and 0.36, respectively, which increased by 663 % and 350 %, compared with the InSb-free x = 5 sample. The corresponding κL near room temperature are as low as ∼2.7 and ∼2.3 W m−1 K−1, respectively. Furthermore, the p-type composition exhibits a relatively high power factor (∼2 mW m−1 K−2), and the n-type samples show negligible bipolar effects at high temperatures. This work provides a novel strategy for the optimization of thermoelectric properties in DHH compounds.

KW - Double half-Heusler

KW - Modulation doping

KW - Multi-principal-element alloying

KW - Thermoelectric

UR - http://www.scopus.com/inward/record.url?scp=85199692742&partnerID=8YFLogxK

U2 - 10.1016/j.cej.2024.154313

DO - 10.1016/j.cej.2024.154313

M3 - Journal article

AN - SCOPUS:85199692742

SN - 1385-8947

VL - 496

JO - Chemical Engineering Journal

JF - Chemical Engineering Journal

M1 - 154313

ER -