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

1
Institut de Ciència de Materials de Barcelona (ICMAB–CSIC) Campus de Bellaterra, Bellaterra, 08193 Barcelona, Spain
2
Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria
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Author to whom correspondence should be addressed.
Nanomaterials 2020, 10(4), 704; https://doi.org/10.3390/nano10040704
Received: 6 March 2020 / Revised: 1 April 2020 / Accepted: 2 April 2020 / Published: 8 April 2020
(This article belongs to the Special Issue Thermal and Mechanical Dynamics in Nanosystems)
We study the thermal conductivity of monolayer, bilayer, and bulk titanium trisulphide (TiS 3 ) 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. View Full-Text
Keywords: thermal transport; first-principles calculations; lattice dynamics; 2D materials thermal transport; first-principles calculations; lattice dynamics; 2D materials
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MDPI and ACS Style

Saiz, F.; Carrete, J.; Rurali, R. Anisotropic Thermal Conductivity in Few-Layer and Bulk Titanium Trisulphide from First Principles. Nanomaterials 2020, 10, 704.

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