Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111)

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{
  "revision": 2, 
  "id": "2044", 
  "created": "2024-01-09T08:24:24.956969+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:a5-sh", 
    "status": "published", 
    "title": "Ambipolar charge transfer of larger fullerenes enabled by the modulated surface potential of h-BN/Rh(111)", 
    "mcid": "2024.7", 
    "license_addendum": null, 
    "_files": [
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      {
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        "key": "C84-gaussian.aiida", 
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    "owner": 26, 
    "_oai": {
      "id": "oai:materialscloud.org:2044"
    }, 
    "keywords": [
      "Fullerenes", 
      "MARVEL/P4", 
      "ab initio", 
      "CSCS", 
      "SNSF", 
      "2D materials", 
      "Ambipolar charge transfer", 
      "Intermolecular interactions", 
      "Organic hybrid electronics", 
      "Scanning tunneling microscopy", 
      "Non-contact atomic force microscopy"
    ], 
    "conceptrecid": "2043", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1016/j.carbon.2023.118592", 
        "comment": "Manuscript where the results are discussed.", 
        "citation": "M. Bommert, B. Schuler, C. A. Pignedoli, R. Widmer, O. Gr\u00f6ning, Carbon 216, 118592 (2023)"
      }
    ], 
    "publication_date": "Jan 09, 2024, 10:30:43", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2044", 
    "description": "A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to incorporate functional molecular films into next-generation 2D material-organic hybrid devices. One of the major challenges in integrating molecular films in field-effect transistors is facilitating ambipolar charge transport, which is often hindered by the large electronic gap of the organic layers. In a recent work we compare the adsorption site-dependent energy level alignment of C60, C70, and C84 fullerenes induced by the spatial variation of the electrostatic surface potential of the h-BN/Rh(111) Moir\u00e9 superstructure. As the size of the fullerenes increases, the HOMO-LUMO gap shrinks. In the case of C84, we find an intrinsic charge transfer from the substrate to the fullerenes adsorbed in the Moir\u00e9 pore centers, rendering them negatively charged. The electric field effect-induced charging of neutral fullerenes and discharging of intrinsically negatively charged fullerenes are investigated using scanning tunneling spectroscopy, non-contact atomic force microscopy, and Kelvin probe force spectroscopy. Our findings show that on metal-supported h-BN, the LUMO level of C84 is sufficiently close to the Fermi energy that it can be neutral or 1e\u2212 negatively charged depending on slight variations of the electrostatic potential. The findings propose a path to make ambipolar charge transfer accessible and efficient by circumventing the need to overcome the fullerenes\u2019 electronic gap. This record contain data that support the results discussed in our work.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Bommert", 
        "givennames": "Max"
      }, 
      {
        "affiliations": [
          "Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Schuler", 
        "givennames": "Bruno"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "affiliations": [
          "Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }, 
      {
        "affiliations": [
          "Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Widmer", 
        "givennames": "Roland"
      }, 
      {
        "email": "oliver.groening@empa.ch", 
        "affiliations": [
          "Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Gr\u00f6ning", 
        "givennames": "Oliver"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-01-09T09:30:43.364128+00:00"
}