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@ARTICLE{Xie:821088,
      author       = {Xie, Jie and Danilov, Dmitri L. and Eichel, Rüdiger-A. and
                      Notten, Peter H. L.},
      title        = {{M}odeling 3{D}-{D}eposition of {T}i{O}$_{2}$ {U}sing a
                      {M}onte {C}arlo {C}hemical {K}inetics {A}pproach},
      journal      = {The journal of physical chemistry / C},
      volume       = {120},
      number       = {41},
      issn         = {1932-7455},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2016-06332},
      pages        = {23823 - 23835},
      year         = {2016},
      abstract     = {3D microbatteries are indispensable to cope with the
                      increasing energy demand of autonomous smart devices. To
                      synthesize 3D microbatteries, step-conformal deposition of
                      thin films into 3D-substrates is vital, and low pressure
                      chemical vapor deposition (LPCVD) is a technique that is
                      capable of achieving this goal. In the present work, the
                      3D-deposition of TiO2 is investigated. It is shown that the
                      growth of anatase TiO2 can be characterized by two
                      rate-determining processes. In the diffusion-controlled
                      temperature region, the TiO2 films deposited into
                      3D-substrates lack step-conformity. In contrast, in the
                      kinetically controlled temperature region, uniform films
                      were deposited inside these microstructures. To understand
                      and improve the LPCVD deposition process, the experimental
                      results were simulated using a Monte Carlo chemical kinetics
                      (MCCK) model. Good agreement between the model and
                      experiments was achieved in all cases. It was found that the
                      deposition probability is low in the kinetically controlled
                      deposition region, while this probability was found to be
                      high in the diffusion-controlled region. It is also shown
                      that the reflections of precursor molecules inside the
                      trenches play an important role in achieving homogeneous 3D
                      deposition. To show the strength of the MCCK model, the
                      optimized deposition parameters are applied to predict the
                      film thickness profiles in narrower microstructures.},
      cin          = {IEK-9},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IEK-9-20110218},
      pnm          = {131 - Electrochemical Storage (POF3-131)},
      pid          = {G:(DE-HGF)POF3-131},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000386107600058},
      doi          = {10.1021/acs.jpcc.6b07594},
      url          = {https://juser.fz-juelich.de/record/821088},
}