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@INPROCEEDINGS{Czaja:828065,
      author       = {Czaja, Philippe and Celino, Massimo and Giusepponi, Simone
                      and Gusso, Michele and Aeberhard, Urs},
      title        = {{A}b {I}nitio {D}escription of {O}ptoelectronic
                      {P}roperties at {D}efective {I}nterfaces in {S}olar {C}ells},
      volume       = {10164},
      address      = {Cham},
      publisher    = {Springer International Publishing},
      reportid     = {FZJ-2017-02070},
      isbn         = {978-3-319-53861-7 (print)},
      series       = {Lecture Notes in Computer Science},
      pages        = {111 - 124},
      year         = {2017},
      comment      = {High-Performance Scientific Computing / Di Napoli, Edoardo
                      (Editor) ; Cham : Springer International Publishing, 2017,
                      Chapter 10 ; ISSN: 0302-9743=1611-3349 ; ISBN:
                      978-3-319-53861-7=978-3-319-53862-4 ;
                      doi:10.1007/978-3-319-53862-4},
      booktitle     = {High-Performance Scientific Computing
                       / Di Napoli, Edoardo (Editor) ; Cham :
                       Springer International Publishing,
                       2017, Chapter 10 ; ISSN:
                       0302-9743=1611-3349 ; ISBN:
                       978-3-319-53861-7=978-3-319-53862-4 ;
                       doi:10.1007/978-3-319-53862-4},
      abstract     = {In order to optimize the optoelectronic properties of novel
                      solar cell architectures, such as the amorphous-crystalline
                      interface in silicon heterojunction devices, we calculate
                      and analyze the local microscopic structure at this
                      interface and in bulk a-Si:H, in particular with respect to
                      the impact of material inhomogeneities. The microscopic
                      information is used to extract macroscopic material
                      properties, and to identify localized defect states, which
                      govern the recombination properties encoded in quantities
                      such as capture cross sections used in the
                      Shockley-Read-Hall theory. To this end, atomic
                      configurations for a-Si:H and a-Si:H/c-Si interfaces are
                      generated using molecular dynamics. Density functional
                      theory calculations are then applied to these configurations
                      in order to obtain the electronic wave functions. These are
                      analyzed and characterized with respect to their
                      localization and their contribution to the (local) density
                      of states. GW calculations are performed for the a-Si:H
                      configuration in order to obtain a quasi-particle corrected
                      absorption spectrum. The results suggest that the
                      quasi-particle corrections can be approximated through a
                      scissors shift of the Kohn-Sham energies.},
      month         = {Oct},
      date          = {2016-10-04},
      organization  = {JHPCS16, Aachen (Germany), 4 Oct 2016
                       - 5 Oct 2016},
      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 $(jiek50_20141101)$ /
                      HITEC - Helmholtz Interdisciplinary Doctoral Training in
                      Energy and Climate Research (HITEC) (HITEC-20170406)},
      pid          = {G:(DE-HGF)POF3-121 / $G:(DE-Juel1)jiek50_20141101$ /
                      G:(DE-Juel1)HITEC-20170406},
      typ          = {PUB:(DE-HGF)8 / PUB:(DE-HGF)7},
      doi          = {10.1007/978-3-319-53862-4_10},
      url          = {https://juser.fz-juelich.de/record/828065},
}