First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds

Jinfeng Yang; Zhaoyu Yang; Xiaonan Wang; Yuxiang Chen; Yongze Xu; Bo Zou; Yuli Yan; Huarui Sun

doi:10.1021/acsaem.3c01260

First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds

Jinfeng Yang
, Zhaoyu Yang
, Xiaonan Wang
, Yuxiang Chen
, Yongze Xu
, Bo Zou
, Yuli Yan^*
, Huarui Sun^*

^*Corresponding author for this work

Harbin Institute of Technology Shenzhen
Henan University

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi-type SrMgSi and CaMgGe with calculated low intrinsic lattice thermal conductivity (κ_L) values of 2.52 and 1.90 W/m·K at room temperature, respectively. The low κ_L is mainly due to the strong lattice anharmonicity, which originates from the weak bonding of cations in the anionic network, and strong optical-acoustic phonon coupling. Additionally, the high band degeneracy results in good electrical properties, and excellent ZT values of ∼2.83 (n-type, 500 K) and 3.09 (n-type, 500 K) are predicted for SrMgSi and CaMgGe, respectively. The theoretical study provides a valuable direction for exploring Zintl-phase materials for efficient TE power conversion.

Original language	English
Pages (from-to)	8141-8148
Number of pages	8
Journal	ACS Applied Energy Materials
Volume	6
Issue number	15
DOIs	https://doi.org/10.1021/acsaem.3c01260
State	Published - 14 Aug 2023
Externally published	Yes

Keywords

Zintl phases
first-principles calculations
lattice thermal conductivity
thermoelectric
weak bonding

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10.1021/acsaem.3c01260

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@article{da5f52d925b34eb6b2c351ea17480f8e,

title = "First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds",

abstract = "Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi-type SrMgSi and CaMgGe with calculated low intrinsic lattice thermal conductivity (κL) values of 2.52 and 1.90 W/m·K at room temperature, respectively. The low κL is mainly due to the strong lattice anharmonicity, which originates from the weak bonding of cations in the anionic network, and strong optical-acoustic phonon coupling. Additionally, the high band degeneracy results in good electrical properties, and excellent ZT values of ∼2.83 (n-type, 500 K) and 3.09 (n-type, 500 K) are predicted for SrMgSi and CaMgGe, respectively. The theoretical study provides a valuable direction for exploring Zintl-phase materials for efficient TE power conversion.",

keywords = "Zintl phases, first-principles calculations, lattice thermal conductivity, thermoelectric, weak bonding",

author = "Jinfeng Yang and Zhaoyu Yang and Xiaonan Wang and Yuxiang Chen and Yongze Xu and Bo Zou and Yuli Yan and Huarui Sun",

note = "Publisher Copyright: {\textcopyright} 2023 American Chemical Society.",

year = "2023",

month = aug,

day = "14",

doi = "10.1021/acsaem.3c01260",

language = "英语",

volume = "6",

pages = "8141--8148",

journal = "ACS Applied Energy Materials",

issn = "2574-0962",

publisher = "American Chemical Society",

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}

TY - JOUR

T1 - First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds

AU - Yang, Jinfeng

AU - Yang, Zhaoyu

AU - Wang, Xiaonan

AU - Chen, Yuxiang

AU - Xu, Yongze

AU - Zou, Bo

AU - Yan, Yuli

AU - Sun, Huarui

PY - 2023/8/14

Y1 - 2023/8/14

N2 - Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi-type SrMgSi and CaMgGe with calculated low intrinsic lattice thermal conductivity (κL) values of 2.52 and 1.90 W/m·K at room temperature, respectively. The low κL is mainly due to the strong lattice anharmonicity, which originates from the weak bonding of cations in the anionic network, and strong optical-acoustic phonon coupling. Additionally, the high band degeneracy results in good electrical properties, and excellent ZT values of ∼2.83 (n-type, 500 K) and 3.09 (n-type, 500 K) are predicted for SrMgSi and CaMgGe, respectively. The theoretical study provides a valuable direction for exploring Zintl-phase materials for efficient TE power conversion.

AB - Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi-type SrMgSi and CaMgGe with calculated low intrinsic lattice thermal conductivity (κL) values of 2.52 and 1.90 W/m·K at room temperature, respectively. The low κL is mainly due to the strong lattice anharmonicity, which originates from the weak bonding of cations in the anionic network, and strong optical-acoustic phonon coupling. Additionally, the high band degeneracy results in good electrical properties, and excellent ZT values of ∼2.83 (n-type, 500 K) and 3.09 (n-type, 500 K) are predicted for SrMgSi and CaMgGe, respectively. The theoretical study provides a valuable direction for exploring Zintl-phase materials for efficient TE power conversion.

KW - Zintl phases

KW - first-principles calculations

KW - lattice thermal conductivity

KW - thermoelectric

KW - weak bonding

UR - https://www.scopus.com/pages/publications/85166751799

U2 - 10.1021/acsaem.3c01260

DO - 10.1021/acsaem.3c01260

M3 - 文章

AN - SCOPUS:85166751799

SN - 2574-0962

VL - 6

SP - 8141

EP - 8148

JO - ACS Applied Energy Materials

JF - ACS Applied Energy Materials

IS - 15

ER -

First-Principles Thermoelectric Study of SrMgSi and CaMgGe Zintl-Phase Compounds

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Keywords

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