Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide

Abstract We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we com...

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Autores principales:	Seungjun Lee, Jeong-Pil Song, Seoung-Hun Kang, Young-Kyun Kwon
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/044f5ab351ce40ef8791dd86e9b30b6a
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spelling	oai:doaj.org-article:044f5ab351ce40ef8791dd86e9b30b6a2021-12-02T15:31:27ZOxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide10.1038/s41598-021-97943-82045-2322https://doaj.org/article/044f5ab351ce40ef8791dd86e9b30b6a2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-97943-8https://doaj.org/toc/2045-2322Abstract We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we computed the phonon-mediated electron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved for various thermoelectric-related quantities. It was found that PO exhibits superior thermoelectric performance compared with its pristine counterpart, which has been proposed to be a candidate for the use of future thermoelectric applications. We revealed that spontaneous oxidation of phosphorene leads to a significant enhancement in the thermoelectric properties of n-doped phosphorene oxide, which is attributed to the considerable reduction of lattice thermal conductivity albeit a small decrease in electrical conductivity. Our results suggest that controlling oxidation may be utilized to improve thermoelectric performance in nanostructures, and PO can be a promising candidate for low-dimensional thermoelectric devices.Seungjun LeeJeong-Pil SongSeoung-Hun KangYoung-Kyun KwonNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Seungjun Lee Jeong-Pil Song Seoung-Hun Kang Young-Kyun Kwon Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
description	Abstract We performed density functional theory calculations to investigate the thermoelectric properties of phosphorene oxide (PO) expected to form by spontaneous oxidation of phosphorene. Since thermoelectric features by nature arise from the consequences of the electron-phonon interaction, we computed the phonon-mediated electron relaxation time, which was fed into the semiclassical Boltzmann transport equation to be solved for various thermoelectric-related quantities. It was found that PO exhibits superior thermoelectric performance compared with its pristine counterpart, which has been proposed to be a candidate for the use of future thermoelectric applications. We revealed that spontaneous oxidation of phosphorene leads to a significant enhancement in the thermoelectric properties of n-doped phosphorene oxide, which is attributed to the considerable reduction of lattice thermal conductivity albeit a small decrease in electrical conductivity. Our results suggest that controlling oxidation may be utilized to improve thermoelectric performance in nanostructures, and PO can be a promising candidate for low-dimensional thermoelectric devices.
format	article
author	Seungjun Lee Jeong-Pil Song Seoung-Hun Kang Young-Kyun Kwon
author_facet	Seungjun Lee Jeong-Pil Song Seoung-Hun Kang Young-Kyun Kwon
author_sort	Seungjun Lee
title	Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
title_short	Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
title_full	Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
title_fullStr	Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
title_full_unstemmed	Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
title_sort	oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/044f5ab351ce40ef8791dd86e9b30b6a
work_keys_str_mv	AT seungjunlee oxidationenhancedthermoelectricefficiencyinatwodimensionalphosphoreneoxide AT jeongpilsong oxidationenhancedthermoelectricefficiencyinatwodimensionalphosphoreneoxide AT seounghunkang oxidationenhancedthermoelectricefficiencyinatwodimensionalphosphoreneoxide AT youngkyunkwon oxidationenhancedthermoelectricefficiencyinatwodimensionalphosphoreneoxide
_version_	1718387124830470144

Oxidation-enhanced thermoelectric efficiency in a two-dimensional phosphorene oxide

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