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@ARTICLE{Czaja:851557,
      author       = {Czaja, Philippe and Giusepponi, Simone and Gusso, Michele
                      and Celino, Massimo and Aeberhard, Urs},
      title        = {{C}omputational characterization of a-{S}i:{H}/c-{S}i
                      interfaces},
      journal      = {Journal of computational electronics},
      volume       = {17},
      number       = {4},
      issn         = {1572-8137},
      address      = {Dordrecht},
      publisher    = {Springer Science + Business Media B.V.},
      reportid     = {FZJ-2018-05182},
      pages        = {1457–1469},
      year         = {2018},
      abstract     = {We use ab initio molecular dynamics to generate realistic
                      a-Si:H/c-Si interface structures with very low defect-state
                      density by performing a high-temperature annealing.
                      Throughout the annealing, we monitor the evolution of the
                      structural and electronic properties. The analysis of the
                      bonds by means of the electron localization function reveals
                      that dangling bonds move toward the free a-Si:H surface,
                      leaving the interface region itself completely defect free.
                      The hydrogen follows this movement, which indicates that in
                      the case under consideration, hydrogen passivation does not
                      play a significant role at the interface. A configuration
                      with a satisfactory low density of defect states is reached
                      after annealing at 700 K. A detailed characterization of the
                      electronic states in this configuration in terms of their
                      energy, localization, and location reveals that, although no
                      dangling bond states can be found near the interface,
                      localized interface states do exist and are attributed to a
                      potential barrier at the interface. The quantitative
                      description of electronic localization also allows for the
                      determination of the a-Si:H mobility gap, which, together
                      with the c-Si band gap, yields band offsets that are in
                      qualitative agreement with experimental observations.},
      cin          = {IEK-5 / JARA-HPC},
      ddc          = {004},
      cid          = {I:(DE-Juel1)IEK-5-20101013 / $I:(DE-82)080012_20140620$},
      pnm          = {121 - Solar cells of the next generation (POF3-121) /
                      Ab-initio description of transport and recombination at
                      defective interfaces in solar cells $(jiek50_20141101)$},
      pid          = {G:(DE-HGF)POF3-121 / $G:(DE-Juel1)jiek50_20141101$},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000456674800007},
      doi          = {10.1007/s10825-018-1238-1},
      url          = {https://juser.fz-juelich.de/record/851557},
}