Unraveling the effect of uniaxial strain on thermoelectric properties of Mg2Si: A density functional theory study

doi:10.1088/1674-1056/26/6/066401

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 66401-066401.doi: 10.1088/1674-1056/26/6/066401

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study

Kulwinder Kaur, Ranjan Kumar

Department of Physics, Panjab University, Chandigarh-160014, India

收稿日期:2016-12-17 修回日期:2017-03-02 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Kulwinder Kaur, Ranjan Kumar E-mail:kulwinderphysics@gmail.com;ranjan@pu.ac.in
基金资助:
Kulwinder Kaur thanks Council of Scientific & Industrial Research (CSIR), India for providing fellowship.

Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study

Kulwinder Kaur, Ranjan Kumar

Department of Physics, Panjab University, Chandigarh-160014, India

Received:2016-12-17 Revised:2017-03-02 Online:2017-06-05 Published:2017-06-05
Contact: Kulwinder Kaur, Ranjan Kumar E-mail:kulwinderphysics@gmail.com;ranjan@pu.ac.in
Supported by:
Kulwinder Kaur thanks Council of Scientific & Industrial Research (CSIR), India for providing fellowship.

摘要/Abstract

摘要：

In this work, the effect of uniaxial strain on electronic and thermoelectric properties of magnesium silicide using density functional theory (DFT) and Boltzmann transport equations has been studied. We have found that the value of band gap increases with tensile strain and decreases with compressive strain. The variations of electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and power factor with temperatures have been calculated. The Seebeck coefficient and power factor are observed to be modified strongly with strain. The value of power factor is found to be higher in comparison with the unstrained structure at 2% tensile strain. We have also calculated phonon dispersion, phonon density of states, specific heat at constant volume, and lattice thermal conductivity of material under uniaxial strain. The phonon properties and lattice thermal conductivity of Mg₂Si under uniaxial strain have been explored first time in this report.

关键词: semiconductors, thermoelectric and thermo magnetic effects, electric and thermal conductivity, density functional theory

Abstract:

Key words: semiconductors, thermoelectric and thermo magnetic effects, electric and thermal conductivity, density functional theory

中图分类号: (Semiconductors)

64.70.kg

72.15.Jf (Thermoelectric and thermomagnetic effects) 74.25.fc (Electric and thermal conductivity) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

Kulwinder Kaur,Ranjan Kumar. Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study[J]. 中国物理B, 2017, 26(6): 66401-066401.

Kulwinder Kaur, Ranjan Kumar. Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study[J]. Chin. Phys. B, 2017, 26(6): 66401-066401.

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Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study

Unraveling the effect of uniaxial strain on thermoelectric properties of Mg₂Si: A density functional theory study

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