Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

Abstract Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical sensors. We assess the thermoelectric potential of Cs3Cu2I5, which has a crystal structure formed of zero-dimensional [Cu2I5]3− anionic clusters that are separated by Cs+...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Young-Kwang Jung, In Taek Han, Yong Churl Kim, Aron Walsh
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/69b4fec75fae4ce6a0387cb2a8fdbc39
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:69b4fec75fae4ce6a0387cb2a8fdbc39
record_format	dspace
spelling	oai:doaj.org-article:69b4fec75fae4ce6a0387cb2a8fdbc392021-12-02T18:03:26ZPrediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I510.1038/s41524-021-00521-92057-3960https://doaj.org/article/69b4fec75fae4ce6a0387cb2a8fdbc392021-04-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00521-9https://doaj.org/toc/2057-3960Abstract Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical sensors. We assess the thermoelectric potential of Cs3Cu2I5, which has a crystal structure formed of zero-dimensional [Cu2I5]3− anionic clusters that are separated by Cs+ counter cations. We find the compound exhibits the characteristics of a phonon-glass electron-crystal with a large imbalance in the conduction of heat and electrons predicted from first-principles transport theory. Strong anharmonic phonon–phonon scattering results in short-lived acoustic vibrations and an ultra-low lattice thermal conductivity (<0.1 W m−1 K−1). The dispersive conduction band leads to a high electron mobility (>10 cm2 V−1 s−1). For an n-type crystal at 600 K, a thermoelectric figure-of-merit Z T of 2.6 is found to be accessible, which for a cold source of 300 K corresponds to a thermodynamic heat-to-electricity conversion efficiency of 15%.Young-Kwang JungIn Taek HanYong Churl KimAron WalshNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-6 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Young-Kwang Jung In Taek Han Yong Churl Kim Aron Walsh Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
description	Abstract Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical sensors. We assess the thermoelectric potential of Cs3Cu2I5, which has a crystal structure formed of zero-dimensional [Cu2I5]3− anionic clusters that are separated by Cs+ counter cations. We find the compound exhibits the characteristics of a phonon-glass electron-crystal with a large imbalance in the conduction of heat and electrons predicted from first-principles transport theory. Strong anharmonic phonon–phonon scattering results in short-lived acoustic vibrations and an ultra-low lattice thermal conductivity (<0.1 W m−1 K−1). The dispersive conduction band leads to a high electron mobility (>10 cm2 V−1 s−1). For an n-type crystal at 600 K, a thermoelectric figure-of-merit Z T of 2.6 is found to be accessible, which for a cold source of 300 K corresponds to a thermodynamic heat-to-electricity conversion efficiency of 15%.
format	article
author	Young-Kwang Jung In Taek Han Yong Churl Kim Aron Walsh
author_facet	Young-Kwang Jung In Taek Han Yong Churl Kim Aron Walsh
author_sort	Young-Kwang Jung
title	Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
title_short	Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
title_full	Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
title_fullStr	Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
title_full_unstemmed	Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5
title_sort	prediction of high thermoelectric performance in the low-dimensional metal halide cs3cu2i5
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/69b4fec75fae4ce6a0387cb2a8fdbc39
work_keys_str_mv	AT youngkwangjung predictionofhighthermoelectricperformanceinthelowdimensionalmetalhalidecs3cu2i5 AT intaekhan predictionofhighthermoelectricperformanceinthelowdimensionalmetalhalidecs3cu2i5 AT yongchurlkim predictionofhighthermoelectricperformanceinthelowdimensionalmetalhalidecs3cu2i5 AT aronwalsh predictionofhighthermoelectricperformanceinthelowdimensionalmetalhalidecs3cu2i5
_version_	1718378756151705600

Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

Ejemplares similares