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@ARTICLE{Shchur:874639,
      author       = {Shchur, Yaroslav and Pavlyuk, O. and Andrushchak, A. S. and
                      Vitusevich, S. and Kityk, A. V.},
      title        = {{P}orous {S}i {P}artially {F}illed with {W}ater
                      {M}olecules—{C}rystal {S}tructure, {E}nergy {B}ands and
                      {O}ptical {P}roperties from {F}irst {P}rinciples},
      journal      = {Nanomaterials},
      volume       = {10},
      number       = {2},
      issn         = {2079-4991},
      address      = {Basel},
      publisher    = {MDPI},
      reportid     = {FZJ-2020-01559},
      pages        = {396 -413},
      year         = {2020},
      abstract     = {The paper reports the results on first-principles
                      investigation of energy band spectrum andoptical properties
                      of bulk and nanoporous silicon. We present the evolution of
                      energy band-gap,refractive indices and extinction
                      coefficients going from the bulk Si of cubic symmetry to
                      porous Siwith periodically ordered square-shaped pores of
                      7.34, 11.26 and 15.40 Å width. We consider twonatural
                      processes observed in practice, the hydroxylation of Si
                      pores (introduction of OH groups intopores) and the
                      penetration of water molecules into Si pores, as well as
                      their impact on the electronicspectrum and optical
                      properties of Si superstructures. The penetration of OH
                      groups into the pores ofthe smallest 7.34 Å width causes a
                      disintegration of hydroxyl groups and forms non-bonded
                      protonswhich might be a reason for proton conductivity of
                      porous Si. The porosity of silicon increasesthe extinction
                      coefficient, k, in the visible range of the spectrum. The
                      water structuring in pores ofvarious diameters is analysed
                      in detail. By using the bond valence sum approach we
                      demonstratethat the types and geometry of most of hydrogen
                      bonds created within the pores manifest a
                      structuralevolution from distorted hydrogen bonds inherent
                      to small pores (7 Å) to typical hydrogen bondsobserved by
                      us in larger pores (about15 Å) which are consistent with
                      those observed in a wide databaseof inorganic crystals.},
      cin          = {IBI-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)IBI-3-20200312},
      pnm          = {523 - Controlling Configuration-Based Phenomena (POF3-523)},
      pid          = {G:(DE-HGF)POF3-523},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:32102303},
      UT           = {WOS:000522456300215},
      doi          = {10.3390/nano10020396},
      url          = {https://juser.fz-juelich.de/record/874639},
}