High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor

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{
  "updated": "2024-10-10T09:25:44.702994+00:00", 
  "metadata": {
    "_oai": {
      "id": "oai:materialscloud.org:2394"
    }, 
    "version": 1, 
    "is_last": true, 
    "_files": [
      {
        "size": 707, 
        "checksum": "md5:53a7e9259794e16bfb3abfeead2be09e", 
        "key": "README.txt", 
        "description": "This file contains the description for the compressed file."
      }, 
      {
        "size": 11582073, 
        "checksum": "md5:74b047ca2c65e96d68aa9eafe2cc6b3b", 
        "key": "BTE_2D.tar.bz2", 
        "description": "This file contains all input files for Boltzmann transport equation for 16 selected 2D materials. All calculations are performed via EPW code."
      }
    ], 
    "keywords": [
      "2D materials", 
      "High throughput computing", 
      "Ab initio Boltzmann transport equation"
    ], 
    "description": "2D semiconductors are considered as a promising alternative to silicon for future electronics. This class of materials possesses different advantages including atomically sharp surfaces and the ability to scale channel thickness down to a single layer. However, they typically exhibit lower charge carrier mobility as well as higher contact resistance compared to 3D semiconductors, which deters the development of high-performance devices at scale. In this work, we searched for high-mobility 2D materials by combining high-throughput screening approach and advanced transport calculations based on the ab initio Boltzmann transport equation. Based on our calculations, we identified several promising candidates channel materials, and in particular monolayer WS\u2082 which exhibits a phonon-limited hole mobility in excess of 1300 cm\u00b2/Vs. Our work suggests that WS\u2082 can be ideal for channel of high-performance 2D transistors with Ohmic contacts and low defect density. This work has been published in [npj Comput. Mater. 10, 229 (2024)].", 
    "contributors": [
      {
        "affiliations": [
          "Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 E. 24th Street, Austin, TX, 78712, USA", 
          "Department of Physics, The University of Texas at Austin, Austin, TX, 78712, USA"
        ], 
        "givennames": "Viet-Anh", 
        "email": "vietanh.ha@austin.utexas.edu", 
        "familyname": "Ha"
      }, 
      {
        "affiliations": [
          "Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, 201 E. 24th Street, Austin, TX, 78712, USA", 
          "Department of Physics, The University of Texas at Austin, Austin, TX, 78712, USA"
        ], 
        "givennames": "Feliciano", 
        "email": "fgiustino@oden.utexas.edu", 
        "familyname": "Giustino"
      }
    ], 
    "edited_by": 576, 
    "owner": 1526, 
    "doi": "10.24435/materialscloud:aw-d3", 
    "title": "High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor", 
    "license": "Creative Commons Attribution 4.0 International", 
    "mcid": "2024.154", 
    "id": "2394", 
    "conceptrecid": "2393", 
    "status": "published", 
    "publication_date": "Oct 10, 2024, 11:25:44", 
    "license_addendum": "N/A", 
    "references": [
      {
        "comment": "Paper in which all results are presented.", 
        "type": "Journal reference", 
        "url": "https://doi.org/10.1038/s41524-024-01417-0", 
        "doi": "10.1038/s41524-024-01417-0", 
        "citation": "V.-A. Ha and F. Giustino,  npj Comput Mater 10, 229 (2024)."
      }
    ]
  }, 
  "id": "2394", 
  "revision": 3, 
  "created": "2024-10-10T02:09:43.087482+00:00"
}