Optimizing the thermodynamics and kinetics of the triplet-pair dissociation in donor-acceptor copolymers for intramolecular singlet fission


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{
  "metadata": {
    "is_last": true, 
    "publication_date": "Mar 23, 2022, 14:51:53", 
    "edited_by": 576, 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "_files": [
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        "description": "The compressed folder contains all the computations reported in the paper"
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    ], 
    "mcid": "2022.43", 
    "keywords": [
      "singlet fission", 
      "donor-acceptor copolymers", 
      "electronic structure", 
      "EPFL", 
      "Marie Curie Fellowship", 
      "H2020"
    ], 
    "contributors": [
      {
        "givennames": "Maria", 
        "email": "maria.fumanal@epfl.ch", 
        "familyname": "Fumanal", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland"
        ]
      }, 
      {
        "givennames": "Clemence", 
        "email": "clemence.corminboeuf@epfl.ch", 
        "familyname": "Corminboeuf", 
        "affiliations": [
          "Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland"
        ]
      }
    ], 
    "status": "published", 
    "doi": "10.24435/materialscloud:gg-1s", 
    "title": "Optimizing the thermodynamics and kinetics of the triplet-pair dissociation in donor-acceptor copolymers for intramolecular singlet fission", 
    "id": "1254", 
    "description": "Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF) materials in particular, have attracted growing interest as they can be easily implemented in single junction solar cells and boost their power conversion efficiency. Still, the potential of iSF materials such as polymers and oligomers for photovoltaic applications has been partially hindered by their ability to go beyond the 1TT intermediate and generate free triplets, which mechanism remains poorly understood. In this work, the main aspects governing the 1TT dissociation in donor-acceptor copolymers and the key features that optimize this process are exposed. First, we show that both thermodynamics and kinetics play a crucial role in the intramolecular triplet-pair separation and second, we uncover the inherent flexibility of the donor unit as the fundamental ingredient to optimize them simultaneously. Overall, these results provide a better understanding of the intramolecular 1TT dissociation process and establish a new paradigm for the development of novel iSF active materials.", 
    "owner": 32, 
    "_oai": {
      "id": "oai:materialscloud.org:1254"
    }, 
    "conceptrecid": "1253", 
    "references": [
      {
        "doi": "10.1021/acs.chemmater.2c00367", 
        "comment": "Paper where the data is discussed", 
        "citation": "M. Fumanal, C. Corminboeuf, Chem. Mater. XX, XX-XX (2022)", 
        "type": "Journal reference"
      }
    ]
  }, 
  "updated": "2022-03-23T13:51:53.876821+00:00", 
  "revision": 5, 
  "id": "1254", 
  "created": "2022-02-14T12:26:51.534041+00:00"
}