Published December 6, 2021 | Version v2
Dataset Open

Ab initio modeling of thermal transport through van der Waals materials

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

* Contact person

Description

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.

Files

File preview

files_description.md

All files

Files (38.8 MiB)

Name Size
md5:9f878495635125e05c4495a4bfa3b087
257 Bytes Preview Download
md5:2dae807304f6045fa2015c63095ebd06
227 Bytes Preview Download
md5:1a3207713db15c4470ae7053ebe77f46
38.8 MiB Preview Download

References

Journal reference
S. Fiore, M. Luisier, Phys. Rev. Materials 4, 094005 (2020), doi: 10.1103/PhysRevMaterials.4.094005