Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure

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{
  "revision": 4, 
  "id": "2642", 
  "created": "2025-04-17T08:53:40.326695+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:yw-3f", 
    "status": "published", 
    "title": "Extensive band gap tunability in covalent organic frameworks via metal intercalation and high pressure", 
    "mcid": "2025.63", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "Inputs and output of CP2K calculations sorted by COF and pressure.", 
        "key": "MaterialsCloudArchive.tar.gz", 
        "size": 55981106, 
        "checksum": "md5:4e4683ca2ffe48736b8ab1f58c4552b4"
      }
    ], 
    "owner": 1646, 
    "_oai": {
      "id": "oai:materialscloud.org:2642"
    }, 
    "keywords": [
      "MARVEL", 
      "Swiss National Supercomputing Center (CSCS)", 
      "covalent-organic frameworks", 
      "DFT", 
      "electronic bands", 
      "band gap", 
      "high pressure", 
      "intercalation"
    ], 
    "conceptrecid": "2641", 
    "is_last": true, 
    "references": [
      {
        "type": "Preprint", 
        "doi": "10.26434/chemrxiv-2025-4vprm", 
        "url": "https://doi.org/10.26434/chemrxiv-2025-4vprm", 
        "comment": "Preprint where the data is discussed", 
        "citation": "M. Ernst, J. Hutter, S. Battaglia, ChemRxiv. 2025"
      }
    ], 
    "publication_date": "Apr 22, 2025, 11:26:34", 
    "license": "Creative Commons Attribution Share Alike 4.0 International", 
    "id": "2642", 
    "description": "Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures that support extended \u03c0-systems and directional charge transport. While their electronic properties are strongly influenced by the choice of molecular building blocks and the stacking arrangement, experimental control over these features remains limited, and the number of well-characterized COFs is still relatively small. Here, we explore two alternative strategies, hydrostatic pressure and metal intercalation, to tune the electronic structure of COFs. Using periodic density functional theory (DFT) calculations, we show that the band gap of pristine COF-1 decreases by \u223c1 eV under compression up to 10 GPa. Metal intercalation induces an even greater reduction, in some cases leading to metallic behavior. We demonstrate that pressure and intercalation offer effective, continuous control over COF electronic properties, providing powerful means to complement and extend conventional design approaches.", 
    "version": 1, 
    "contributors": [
      {
        "email": "michelle.ernst@unibe.ch", 
        "affiliations": [
          "Institute of Geological Sciences, University of Bern, Baltzerstrasse 1+3, 3012 Bern, Switzerland"
        ], 
        "familyname": "Ernst", 
        "givennames": "Michelle"
      }, 
      {
        "email": "hutter@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, 8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Hutter", 
        "givennames": "J\u00fcrg"
      }, 
      {
        "email": "stefano.battaglia@chem.uzh.ch", 
        "affiliations": [
          "Department of Chemistry, University of Zurich, 8057 Z\u00fcrich, Switzerland"
        ], 
        "familyname": "Battaglia", 
        "givennames": "Stefano"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2025-04-22T09:26:34.279225+00:00"
}