Ab initio design of new cobalt-based half- Heusler materials for thermoelectric applications

被引：40

作者：

Zeeshan, Mohd ^{[1
]}

Singh, Harish K. ^{[2
]}

van den Brink, Jeroen ^{[3
]}

Kandpal, Hem C. ^{[1
,3
]}

机构：

[1] Indian Inst Technol Roorkee, Dept Chem, Roorkee 247667, Uttarakhand, India

[2] Tech Univ Darmstadt, Dept Mat & Earth Sci, Theory Magnet Mat, Alarich Weiss Str 16, D-64287 Darmstadt, Germany

[3] IFW Dresden, Inst Theoret Solid State Phys, Helmholtzstr 20, D-01069 Dresden, Germany

来源：

PHYSICAL REVIEW MATERIALS | 2017年 / 1卷 / 07期

关键词：

ELECTRONIC-STRUCTURE; RECENT PROGRESS; PERFORMANCE; CONDUCTIVITY; SUBSTITUTION; ENHANCEMENT; TRANSPORT; COMPOUND; PHASES; FIGURE;

D O I：

10.1103/PhysRevMaterials.1.075407

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In search of new prospects for thermoelectric materials, using ab initio calculations and semiclassical Boltzmann theory, we have systematically investigated the electronic structure and transport properties of 18-valence electron count cobalt-based half-Heusler alloys with prime focus on CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn. The effect of doping on transport properties has been studied under the rigid band approximation. The maximum power factor, S-2 sigma, for all systems is obtained on hole doping and is comparable to the existing thermoelectric material CoTiSb. The stability of all the systems is verified by phonon calculations. Based on our calculations, we suggest that CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn could be potential candidates for high-temperature thermoelectric materials.

引用

页数：9

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