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@ARTICLE{Ronsin:911444,
      author       = {Ronsin, Olivier J. J. and Harting, Jens},
      title        = {{F}ormation of {C}rystalline {B}ulk {H}eterojunctions in
                      {O}rganic {S}olar {C}ells: {I}nsights from {P}hase-{F}ield
                      {S}imulations},
      journal      = {ACS applied materials $\&$ interfaces},
      volume       = {14},
      number       = {44},
      issn         = {1944-8244},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2022-04716},
      pages        = {49785–49800},
      year         = {2022},
      abstract     = {The performance of organic solar cells strongly depends on
                      thebulk-heterojunction (BHJ) morphology of the photoactive
                      layer. This BHJforms during the drying of the wet-deposited
                      solution, because of physicalprocesses such as
                      crystallization and/or liquid-liquid phase separation
                      (LLPS).However, the process-structure relationship remains
                      insufficiently understood.In this work, a recently
                      developed, coupled phase-field−fluid mechanicsframework is
                      used to simulate the BHJ formation upon drying. For the
                      firsttime, this allows to investigate the interplay between
                      all the relevant physicalprocesses (evaporation, crystal
                      nucleation and growth, liquid demixing,composition-dependent
                      kinetic properties), within a single coherent
                      theoreticalframework. Simulations for the model system
                      P3HT-PCBM are presented. Thecomparison with previously
                      reported in situ characterization of the drying structure is
                      very convincing: The morphology formationpathways,
                      crystallization kinetics, and final morphology are in line
                      with experimental results. The final BHJ morphology is a
                      subtlemixture of pure crystalline donor and acceptor phases,
                      pure and mixed amorphous domains, which depends on the
                      processparameters and material properties. The expected
                      benefit of such an approach is to identify physical design
                      rules for ink formulationand processing conditions to
                      optimize the cell’s performance. It could be applied to
                      recent organic material systems in the future.},
      cin          = {IEK-11},
      ddc          = {600},
      cid          = {I:(DE-Juel1)IEK-11-20140314},
      pnm          = {1215 - Simulations, Theory, Optics, and Analytics (STOA)
                      (POF4-121) / DFG project 449539983 - Prozess-Struktur
                      Relationen für die lösungsmittelbasierte organische
                      Photovoltaik},
      pid          = {G:(DE-HGF)POF4-1215 / G:(GEPRIS)449539983},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36282868},
      UT           = {WOS:000878357400001},
      doi          = {10.1021/acsami.2c14319},
      url          = {https://juser.fz-juelich.de/record/911444},
}