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Insights into thermoelectric properties of SnSe from ab initio calculations

Abstract

The thermoelectric properties of SnSe are studied by first-principles methods using an original methodology. We computed first the electronic structure of the system, which justifies its macroscopic anisotropy; the inclusion of van der Waals dispersive corrections improves the agreement of the structural parameters with experiments. The Seebeck coefficient and the electrical and thermal conductivities of single crystals and polycrystals are subsequently described in good agreement with experimental data. As for the electrical conductivity, values calculated with a temperature-dependent relaxation time compare well with available measurements, especially for single crystals; on the contrary, a constant relaxation time suffices to describe results for polycrystals. Based on the iterative solution of the Boltzmann transport equation for phonons, we discuss the behavior of the thermal conductivity of the system in terms of its phonon spectrum. Finally, the figure of merit of SnSe single crystals and polycrystals is calculated and correlated to the previous discussions about electrical and thermal conductivities. From these findings, possible strategies to increase the figure of merit in practice are suggested.

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Publication details

The article was received on 21 Feb 2017, accepted on 10 Apr 2017 and first published on 19 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01160A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Insights into thermoelectric properties of SnSe from ab initio calculations

    R. L. L. Gonzalez-Romero, A. Antonelli and J. J. J. Meléndez, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01160A

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