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(Referência obtida automaticamente do Web of Science, por meio da informação sobre o financiamento pela FAPESP e o número do processo correspondente, incluída na publicação pelos autores.)

Insights into the thermoelectric properties of SnSe from ab initio calculations

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Autor(es):
Gonzalez-Romero, Robert L. ; Antonelli, Alex ; Melendez, Juan J.
Número total de Autores: 3
Tipo de documento: Artigo Científico
Fonte: Physical Chemistry Chemical Physics; v. 19, n. 20, p. 12804-12815, MAY 28 2017.
Citações Web of Science: 20
Resumo

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 the available measurements, especially for single crystals; in contrast, a constant relaxation time suffices to describe the 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 with the previous discussions about electrical and thermal conductivities. From these findings, possible strategies to increase the figure of merit in practice are suggested. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
Processo FAPESP: 13/14065-7 - Estudo das propriedades eletrônicas, estruturais e de transporte de clatratos para aplicações termoelétricas através de cálculos de primeiros princípios
Beneficiário:Robert Luis González Romero
Linha de fomento: Bolsas no Brasil - Pós-Doutorado