Electronic structure, phonon stability, mechanical and high-temperature thermoelectric properties of Li-based quaternary Heusler alloys

被引：6

作者：

Singh, Jaspal ^{[1
]}

Kaur, Kulwinder ^{[2
]}

Islam, Ishtihadah ^{[3
]}

Mir, Jan Mohammad ^{[4
]}

Goyal, Megha ^{[5
]}

Kaur, Tavneet ^{[5
]}

Verma, S. S. ^{[5
]}

Ali, Atif Mossad ^{[6
]}

Khandy, Shakeel Ahmad ^{[7
]}

机构：

[1] Mata Sundri Univ Girls Coll, Dept Phys, Mansa 151505, Punjab, India

[2] Mehr Chand Mahajan DAV Coll Women, Dept Phys, Sect 36, Chandigarh 160036, India

[3] JamiaMilliaIslamia, Dept Phys, New Delhi 11005, India

[4] Islamic Univ Sci & Technol, Dept Chem, Awantipora 192123, Jammu & Kashmir, India

[5] St Longowal Inst Engn & Technol, Dept Phys, Sangrur 148106, Punjab, India

[6] King Khalid Univ, Fac Sci, Dept Phys, Abha 61413, Saudi Arabia

[7] Zhejiang Univ, ZJU Hangzou Global Sci & Technol Innovat Ctr, Sch Micronanoelectron, Hangzhou 311200, Peoples R China

来源：

CURRENT APPLIED PHYSICS | 2023年 / 50卷

关键词：

Thermoelectric materials; Quaternary Heusler compounds; Seebeck coefficient; Density functional theory; Semiconductor; AB-INITIO INVESTIGATIONS; HALF-HEUSLER; PHYSICAL-PROPERTIES; PERFORMANCE; BEHAVIOR; GA; AL;

D O I：

10.1016/j.cap.2023.04.010

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper presents a detailed discussion of thermoelectric and electronic properties of newly designed Li-based Heusler compounds (LiScPtGe, LiYPtSn, LiYPdPb) using Boltzmann transport theory alongside the first-principles calculations. Our investigations predict that these materials exhibit band gaps 0.76 eV (for LiScPtGe), 0.67 (for LiYPtGe) and 0.21 eV (for LiYPdPb), respectively. All the reported materials are indirect band gap semi-conductors; mechanical and dynamical stability is also confirmed. At 300 K, the lowest value of lattice thermal conductivity is observed in LiYPdPb (21.64 Wm-1 K-1), which is very small as compared to the other two ma-terials. The perceived value of the figure of merit (ZT) is 0.61 (for LiScPtGe), 0.52 (for LiYPtSn) and 0.35 (for LiYPdPb) respectively, and probably ensure a considerable thermoelectric efficiency of these newly designed materials.

引用

页码：161 / 167

页数：7

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