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@PHDTHESIS{Konze:768622,
      author       = {Konze, Philipp Maximilian},
      othercontributors = {Dronskowski, Richard and Wuttig, Matthias},
      title        = {{Z}ur chemischen {B}indung in schichtartigen
                      {C}halkogeniden},
      school       = {RWTH Aachen University},
      type         = {Dissertation},
      address      = {Aachen},
      reportid     = {RWTH-2019-09472},
      pages        = {1 Online-Ressource (xviii, 137 Seiten) : Illustrationen,
                      Diagramme},
      year         = {2019},
      note         = {Veröffentlicht auf dem Publikationsserver der RWTH Aachen
                      University; Dissertation, RWTH Aachen University, 2019},
      abstract     = {Within the scope of this thesis, different chalcogenides
                      with layered structures were considered and investigated for
                      their electronic structure, stability and chemical bonding.
                      Furthermore, the nature and strength of the interactions
                      between the layers in such compounds has been characterized
                      to better understand the relationship between structures and
                      properties. First, a detailed introduction to the
                      orbital-based bonding analysis of solids has been provided
                      and, based on this, previous results of the bonding analysis
                      of phase change materials are summarized and an antibonding
                      region below the Fermi level was identified as a possible
                      fingerprint of such materials. Furthermore, it was shown how
                      the strength of various bonds in complex solid-state
                      structures can be evaluated by means of ab initio methods
                      and how the bonding analysis helps to understand the unusual
                      structures of certain chalcogenides. In the results section,
                      the layered structure of Ge₄Se₃Te was introduced. The
                      strength of the Ch-Ch contacts between the layers and Ge-Ge
                      contacts within the layers was investigated by means of
                      various thought experiments. Subsequently, the transition
                      from the α-GeTe structure to the structure of Ge₄Se₃Te
                      was investigated by chemical bonding analysis in the context
                      of the crystal orbital Hamiltonian population analysis.
                      Furthermore, the structural diversity of In₂Se₃ was
                      examined. Of the six stable phases at ambient pressure,
                      there are three stable at room temperature and three at
                      elevated temperatures. The experimental findings on the
                      dynamic stability of In₂Se₃ could be confirmed by the
                      calculation of the phonon dispersion and the different
                      coordination polyhedra of the structures were then
                      investigated in the context of chemical bonding and Mulliken
                      charge analysis. In the last chapter of this work, the
                      structure-property relationships of different chalcogenides
                      with layered structures were investigated, and the strength
                      of inter-layer interactions was related to the properties of
                      hypothetical structures with two-dimensional defects. In
                      summary, the structures of diverse layered chalcogenides
                      were investigated in this work. Many functional
                      chalcogenides, which are being investigated for applications
                      as data storage materials, thermoelectrics, solar cells, and
                      more, contain unusual structural elements that have been
                      investigated by orbital-based bonding analysis.},
      cin          = {151110 / 150000},
      ddc          = {540},
      cid          = {$I:(DE-82)151110_20140620$ / $I:(DE-82)150000_20140620$},
      typ          = {PUB:(DE-HGF)11},
      doi          = {10.18154/RWTH-2019-09472},
      url          = {https://publications.rwth-aachen.de/record/768622},
}