Electronic structure and thermoelectric properties of half-Heusler alloys NiTZ

被引：44

作者：

Jaishi, Dhurba R. ^{[1
,2
]}

Sharma, Nileema ^{[1
,2
]}

Karki, Bishnu ^{[1
,2
]}

Belbase, Bishnu P. ^{[1
,2
]}

Adhikari, Rajendra P. ^{[3
]}

Ghimire, Madhav P. ^{[1
,2
]}

机构：

[1] Tribhuvan Univ, Cent Dept Phys, Kathmandu 44613, Nepal

[2] Condensed Matter Phys Res Ctr CMPRC, Butwal 32907, Rupandehi, Nepal

[3] Kathmandu Univ, Dept Phys, Dhulikhel 45200, Nepal

来源：

AIP ADVANCES | 2021年 / 11卷 / 02期

关键词：

THERMAL-CONDUCTIVITY; FIGURE; MERIT; BULK; ENHANCEMENT; PEROVSKITES; TRANSPORT; TELLURIDE;

D O I：

10.1063/5.0031512

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc and Ti; Z = P, As, Sn, and Sb) having an 18 valence electron count. Calculations were performed by means of density functional theory and the Boltzmann transport equation with constant relaxation time approximation, validated by NiTiSn. The chosen half-Heuslers were found to be indirect bandgap semiconductors, and the lattice thermal conductivity was comparable with the state-of-the-art thermoelectric materials. The estimated power factor for NiScP, NiScAs, and NiScSb revealed that their thermoelectric performance can be enhanced by an appropriate doping rate. The value of ZT found for NiScP, NiScAs, and NiScSb is 0.46, 0.35, and 0.29, respectively, at 1200 K.

引用

页数：9

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