| CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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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 |
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Abstract 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.
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Received: 17 December 2016
Revised: 02 March 2017
Accepted manuscript online:
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PACS:
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64.70.kg
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(Semiconductors)
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72.15.Jf
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(Thermoelectric and thermomagnetic effects)
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74.25.fc
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(Electric and thermal conductivity)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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| Fund: Kulwinder Kaur thanks Council of Scientific & Industrial Research (CSIR), India for providing fellowship. |
Corresponding Authors:
Kulwinder Kaur, Ranjan Kumar
E-mail: kulwinderphysics@gmail.com;ranjan@pu.ac.in
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Cite this article:
Kulwinder Kaur, Ranjan Kumar Unraveling the effect of uniaxial strain on thermoelectric properties of Mg2Si: A density functional theory study 2017 Chin. Phys. B 26 066401
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