Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles

We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS [Formula: see text]) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and...

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Autores principales: Saiz, Fernan, Carrete, Jesus, Rurali, Riccardo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221747/
https://www.ncbi.nlm.nih.gov/pubmed/32276374
http://dx.doi.org/10.3390/nano10040704
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author Saiz, Fernan
Carrete, Jesus
Rurali, Riccardo
author_facet Saiz, Fernan
Carrete, Jesus
Rurali, Riccardo
author_sort Saiz, Fernan
collection PubMed
description We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS [Formula: see text]) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone.
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spelling pubmed-72217472020-05-21 Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles Saiz, Fernan Carrete, Jesus Rurali, Riccardo Nanomaterials (Basel) Article We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS [Formula: see text]) by means of an iterative solution of the Boltzmann transport equation based on ab-initio force constants. Our results show that the thermal conductivity of these layers is anisotropic and highlight the importance of enforcing the fundamental symmetries in order to accurately describe the quadratic dispersion of the flexural phonon branch near the center of the Brillouin zone. MDPI 2020-04-08 /pmc/articles/PMC7221747/ /pubmed/32276374 http://dx.doi.org/10.3390/nano10040704 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Saiz, Fernan
Carrete, Jesus
Rurali, Riccardo
Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title_full Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title_fullStr Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title_full_unstemmed Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title_short Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles
title_sort anisotropic thermal conductivity in few-layer and bulk titanium trisulphide from first principles
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221747/
https://www.ncbi.nlm.nih.gov/pubmed/32276374
http://dx.doi.org/10.3390/nano10040704
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AT ruraliriccardo anisotropicthermalconductivityinfewlayerandbulktitaniumtrisulphidefromfirstprinciples

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