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Ab initio modeling of thermal transport through van der Waals materials

Sara Fiore1*, Mathieu Luisier1*

1 Rechn. Modellierung Nanostrukturen, ETH Zürich, Gloriastrasse 35, 8092 Zürich, Switzerland

* Corresponding authors emails: safiore@iis.ee.ethz.ch, mluisier@iis.ee.ethz.ch
DOI10.24435/materialscloud:7y-1a [version v2]

Publication date: Dec 06, 2021

How to cite this record

Sara Fiore, Mathieu Luisier, Ab initio modeling of thermal transport through van der Waals materials, Materials Cloud Archive 2021.212 (2021), doi: 10.24435/materialscloud:7y-1a.


An advanced modeling approach is presented to shed light on the thermal transport properties of van der Waals materials (vdWMs) composed of single-layer transition metal dichalcogenides (TMDs) stacked on top of each other with a total or partial overlap only in the middle region. It relies on the calculation of dynamical matrices from first principles and on their usage in a phonon quantum transport simulator. We observe that vibrations are transferred microscopically from one layer to the other along the overlap region which acts as a filter selecting out the states that can pass through it. Our work emphasizes the possibility of engineering heat flows at the nanoscale by carefully selecting the TMD monolayers that compose vdWMs.

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File name Size Description
38.8 MiB Input files to reproduce the force constants and the ballistic thermal transport simulations
227 Bytes README file


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Thermal properties van der Waals materials SNSF CSCS MARVEL/DD3 transition metal dichalcogenides

Version history:

2021.212 (version v2) [This version] Dec 06, 2021 DOI10.24435/materialscloud:7y-1a
2020.113 (version v1) Oct 09, 2020 DOI10.24435/materialscloud:8y-63