Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level

Abstract The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To ex...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	B. Andriyevsky, I. E. Barchiy, I. P. Studenyak, A. I. Kashuba, M. Piasecki
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/c39490c748594befa1396ce424ce69c4
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:c39490c748594befa1396ce424ce69c4
record_format	dspace
spelling	oai:doaj.org-article:c39490c748594befa1396ce424ce69c42021-12-02T15:14:55ZElectron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level10.1038/s41598-021-98515-62045-2322https://doaj.org/article/c39490c748594befa1396ce424ce69c42021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98515-6https://doaj.org/toc/2045-2322Abstract The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m * on the redundant carrier concentration n. We propose to use the Burstein–Moss effect for the calculation of the electron effective mass m * of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m K)), which is favorable to achieve the large thermoelectric figure of merit.B. AndriyevskyI. E. BarchiyI. P. StudenyakA. I. KashubaM. PiaseckiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q B. Andriyevsky I. E. Barchiy I. P. Studenyak A. I. Kashuba M. Piasecki Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
description	Abstract The promising class of the environment-friendly thermoelectrics is the copper-based argyrodite-type ion-conducting crystals exhibiting just extraordinary low thermal conductivity below the glass limit associated with the molten copper sublattice leading to a softening of phonon modes. To explain why the argyrodite structure containing copper ions favors the low thermal conductivity, we have utilized the ab initio calculations of the electron, phonon, and thermoelectric properties of Cu7PS6 crystal in the framework of the density functional and Boltzmann transport theories. To obtain the reliable thermoelectric properties of Cu7PS6, we take into account the dependence of the electron effective mass m * on the redundant carrier concentration n. We propose to use the Burstein–Moss effect for the calculation of the electron effective mass m * of a semiconductor. We have found the strong nonlinear character of copper atom vibrations in Cu7PS6 which exceeds substantially the similar values for phosphorous and sulfur atoms. The large vibration nonlinearity of the copper atoms found in Cu7PS6 explains the diffusion-like heat transfer and the relatively low coefficient of the lattice thermal conductivity (κ = 0.7 W/(m K)), which is favorable to achieve the large thermoelectric figure of merit.
format	article
author	B. Andriyevsky I. E. Barchiy I. P. Studenyak A. I. Kashuba M. Piasecki
author_facet	B. Andriyevsky I. E. Barchiy I. P. Studenyak A. I. Kashuba M. Piasecki
author_sort	B. Andriyevsky
title	Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
title_short	Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
title_full	Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
title_fullStr	Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
title_full_unstemmed	Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level
title_sort	electron, phonon and thermoelectric properties of cu7ps6 crystal calculated at dft level
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/c39490c748594befa1396ce424ce69c4
work_keys_str_mv	AT bandriyevsky electronphononandthermoelectricpropertiesofcu7ps6crystalcalculatedatdftlevel AT iebarchiy electronphononandthermoelectricpropertiesofcu7ps6crystalcalculatedatdftlevel AT ipstudenyak electronphononandthermoelectricpropertiesofcu7ps6crystalcalculatedatdftlevel AT aikashuba electronphononandthermoelectricpropertiesofcu7ps6crystalcalculatedatdftlevel AT mpiasecki electronphononandthermoelectricpropertiesofcu7ps6crystalcalculatedatdftlevel
_version_	1718387598182842368

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level

Ejemplares similares