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@ARTICLE{Baby:862190,
      author       = {Baby, Anu and Gruenewald, Marco and Zwick, Christian and
                      Otto, Felix and Forker, Roman and van Straaten, Gerben and
                      Franke, Markus and Stadtmüller, Benjamin and Kumpf,
                      Christian and Brivio, Gian Paolo and Fratesi, Guido and
                      Fritz, Torsten and Zojer, Egbert},
      title        = {{F}ully {A}tomistic {U}nderstanding of the {E}lectronic and
                      {O}ptical {P}roperties of a {P}rototypical {D}oped
                      {C}harge-{T}ransfer {I}nterface},
      journal      = {ACS nano},
      volume       = {11},
      number       = {10},
      issn         = {1936-086X},
      address      = {Washington, DC},
      publisher    = {Soc.},
      reportid     = {FZJ-2019-02538},
      pages        = {10495 - 10508},
      year         = {2017},
      abstract     = {The current study generates profound atomistic insights
                      into doping-induced changes of the optical and electronic
                      properties of the prototypical PTCDA/Ag(111) interface. For
                      doping K atoms are used, as KxPTCDA/Ag(111) has the distinct
                      advantage of forming well-defined stoichiometric phases. To
                      arrive at a conclusive, unambiguous, and fully atomistic
                      understanding of the interface properties, we combine
                      state-of-the-art density-functional theory calculations with
                      optical differential reflectance data, photoelectron
                      spectra, and X-ray standing wave measurements. In
                      combination with the full structural characterization of the
                      KxPTCDA/Ag(111) interface by low-energy electron diffraction
                      and scanning tunneling microscopy experiments (ACS Nano
                      2016, 10, 2365–2374), the present comprehensive study
                      provides access to a fully characterized reference system
                      for a well-defined metal–organic interface in the presence
                      of dopant atoms, which can serve as an ideal benchmark for
                      future research and applications. The combination of the
                      employed complementary techniques allows us to understand
                      the peculiarities of the optical spectra of K2PTCDA/Ag(111)
                      and their counterintuitive similarity to those of neutral
                      PTCDA layers. They also clearly describe the transition from
                      a metallic character of the (pristine) adsorbed PTCDA layer
                      on Ag(111) to a semiconducting state upon doping, which is
                      the opposite of the effect (degenerate) doping usually has
                      on semiconducting materials. All experimental and
                      theoretical efforts also unanimously reveal a reduced
                      electronic coupling between the adsorbate and the substrate,
                      which goes hand in hand with an increasing adsorption
                      distance of the PTCDA molecules caused by a bending of their
                      carboxylic oxygens away from the substrate and toward the
                      potassium atoms.},
      cin          = {PGI-3},
      ddc          = {540},
      cid          = {I:(DE-Juel1)PGI-3-20110106},
      pnm          = {143 - Controlling Configuration-Based Phenomena (POF3-143)},
      pid          = {G:(DE-HGF)POF3-143},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:28902494},
      UT           = {WOS:000413992800097},
      doi          = {10.1021/acsnano.7b05828},
      url          = {https://juser.fz-juelich.de/record/862190},
}