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Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport e...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6435745/ https://www.ncbi.nlm.nih.gov/pubmed/30914726 http://dx.doi.org/10.1038/s41598-019-41696-y |
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author | Lee, Seungjun Kang, Seoung-Hun Kwon, Young-Kyun |
author_facet | Lee, Seungjun Kang, Seoung-Hun Kwon, Young-Kyun |
author_sort | Lee, Seungjun |
collection | PubMed |
description | A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport equation based on first-principles density functional theory. We reveal that PO exhibits a much lower thermal conductivity (2.42–7.08 W/mK at 300 K) than its pristine counterpart as well as other two-dimensional materials. To comprehend the physical origin of such low thermal conductivity, we scrutinize the contribution of each phonon branch to the thermal conductivity by evaluating various mode-dependent quantities including Grüneisen parameters, anharmonic three-phonon scattering rate, and phase space of three-phonon scattering processes. Our results show that its flexible puckered structure of PO leads to smaller sound velocities; its broken-mirror symmetry allows more ZA phonon scattering; and the relatively-free vibration of dangling oxygen atoms in PO gives rise to additional scattering resulting in further reduction in the phonon lifetime. These results can be verified by the fact that PO has larger phase space for three-phonon processes than phosphorene. Furthermore we show that the thermal conductivity of PO can be optimized by controlling its size or its phonon mean free path, indicating that PO can be a promising candidate for low-dimensional thermoelectric devices. |
format | Online Article Text |
id | pubmed-6435745 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-64357452019-04-03 Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide Lee, Seungjun Kang, Seoung-Hun Kwon, Young-Kyun Sci Rep Article A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called phosphorene oxide (PO) by solving phonon Boltzmann transport equation based on first-principles density functional theory. We reveal that PO exhibits a much lower thermal conductivity (2.42–7.08 W/mK at 300 K) than its pristine counterpart as well as other two-dimensional materials. To comprehend the physical origin of such low thermal conductivity, we scrutinize the contribution of each phonon branch to the thermal conductivity by evaluating various mode-dependent quantities including Grüneisen parameters, anharmonic three-phonon scattering rate, and phase space of three-phonon scattering processes. Our results show that its flexible puckered structure of PO leads to smaller sound velocities; its broken-mirror symmetry allows more ZA phonon scattering; and the relatively-free vibration of dangling oxygen atoms in PO gives rise to additional scattering resulting in further reduction in the phonon lifetime. These results can be verified by the fact that PO has larger phase space for three-phonon processes than phosphorene. Furthermore we show that the thermal conductivity of PO can be optimized by controlling its size or its phonon mean free path, indicating that PO can be a promising candidate for low-dimensional thermoelectric devices. Nature Publishing Group UK 2019-03-26 /pmc/articles/PMC6435745/ /pubmed/30914726 http://dx.doi.org/10.1038/s41598-019-41696-y Text en © The Author(s) 2019 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/. |
spellingShingle | Article Lee, Seungjun Kang, Seoung-Hun Kwon, Young-Kyun Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title | Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title_full | Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title_fullStr | Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title_full_unstemmed | Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title_short | Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide |
title_sort | low lattice thermal conductivity of a two-dimensional phosphorene oxide |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6435745/ https://www.ncbi.nlm.nih.gov/pubmed/30914726 http://dx.doi.org/10.1038/s41598-019-41696-y |
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