Ab initio modeling of thermal transport through van der Waals materials

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{
  "metadata": {
    "title": "Ab initio modeling of thermal transport through van der Waals materials", 
    "references": [
      {
        "citation": "S. Fiore, M. Luisier, Phys. Rev. Materials 4, 094005 (2020)", 
        "doi": "10.1103/PhysRevMaterials.4.094005", 
        "url": "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.4.094005", 
        "type": "Journal reference"
      }
    ], 
    "_files": [
      {
        "description": "Input files to reproduce the force constants and the ballistic thermal transport simulations", 
        "key": "vdWM.zip", 
        "checksum": "md5:1a3207713db15c4470ae7053ebe77f46", 
        "size": 40715154
      }, 
      {
        "description": "README file", 
        "key": "README.txt", 
        "checksum": "md5:2dae807304f6045fa2015c63095ebd06", 
        "size": 227
      }
    ], 
    "keywords": [
      "Thermal properties", 
      "van der Waals materials", 
      "SNSF", 
      "CSCS", 
      "MARVEL/DD3", 
      "transition metal dichalcogenides"
    ], 
    "status": "published", 
    "mcid": "2021.212", 
    "publication_date": "Dec 06, 2021, 13:18:32", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "is_last": true, 
    "version": 2, 
    "doi": "10.24435/materialscloud:7y-1a", 
    "conceptrecid": "553", 
    "edited_by": 576, 
    "_oai": {
      "id": "oai:materialscloud.org:1143"
    }, 
    "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.", 
    "owner": 221, 
    "contributors": [
      {
        "email": "safiore@iis.ee.ethz.ch", 
        "givennames": "Sara", 
        "familyname": "Fiore", 
        "affiliations": [
          "Rechn. Modellierung Nanostrukturen, ETH Z\u00fcrich, Gloriastrasse 35, 8092 Z\u00fcrich, Switzerland"
        ]
      }, 
      {
        "email": "mluisier@iis.ee.ethz.ch", 
        "givennames": "Mathieu", 
        "familyname": "Luisier", 
        "affiliations": [
          "Rechn. Modellierung Nanostrukturen, ETH Z\u00fcrich, Gloriastrasse 35, 8092 Z\u00fcrich, Switzerland"
        ]
      }
    ], 
    "id": "1143"
  }, 
  "revision": 2, 
  "created": "2021-12-06T12:12:47.893905+00:00", 
  "updated": "2021-12-06T12:18:32.952899+00:00", 
  "id": "1143"
}