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@ARTICLE{Cheng:867919,
      author       = {Cheng, Yudong and Cojocaru‐Mirédin, Oana and Keutgen,
                      Jens and Yu, Yuan and Küpers, Michael and Schumacher,
                      Mathias and Golub, Pavlo and Raty, Jean‐Yves and
                      Dronskowski, Richard and Wuttig, Matthias},
      title        = {{U}nderstanding the {S}tructure and {P}roperties of
                      {S}esqui‐{C}halcogenides (i.e., {V} 2 {VI} 3 or {P}n 2
                      {C}h 3 ({P}n = {P}nictogen, {C}h = {C}halcogen) {C}ompounds)
                      from a {B}onding {P}erspective},
      journal      = {Advanced materials},
      volume       = {31},
      number       = {43},
      issn         = {1521-4095},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2019-06517},
      pages        = {1904316 -},
      year         = {2019},
      abstract     = {A number of sesqui‐chalcogenides show remarkable
                      properties, which make them attractive for applications as
                      thermoelectrics, topological insulators, and phase‐change
                      materials. To see if these properties can be related to a
                      special bonding mechanism, seven sesqui‐chalcogenides
                      (Bi2Te3, Bi2Se3, Bi2S3, Sb2Te3, Sb2Se3, Sb2S3, and
                      β‐As2Te3) and GaSe are investigated. Atom probe
                      tomography studies reveal that four of the seven
                      sesqui‐chalcogenides (Bi2Te3, Bi2Se3, Sb2Te3, and
                      β‐As2Te3) show an unconventional bond‐breaking
                      mechanism. The same four compounds evidence a remarkable
                      property portfolio in density functional theory calculations
                      including large Born effective charges, high optical
                      dielectric constants, low Debye temperatures and an almost
                      metal‐like electrical conductivity. These results are
                      indicative for unconventional bonding leading to physical
                      properties distinctively different from those caused by
                      covalent, metallic, or ionic bonding. The experiments reveal
                      that this bonding mechanism prevails in four
                      sesqui‐chalcogenides, characterized by rather short
                      interlayer distances at the van der Waals like gaps,
                      suggestive of significant interlayer coupling. These
                      conclusions are further supported by a subsequent
                      quantum‐chemistry‐based bonding analysis employing
                      charge partitioning, which reveals that the four
                      sesqui‐chalcogenides with unconventional properties are
                      characterized by modest levels of charge transfer and
                      sharing of about one electron between adjacent atoms.
                      Finally, the 3D maps for different properties reveal
                      discernible property trends and enable material design.},
      cin          = {PGI-10},
      ddc          = {660},
      cid          = {I:(DE-Juel1)PGI-10-20170113},
      pnm          = {521 - Controlling Electron Charge-Based Phenomena
                      (POF3-521)},
      pid          = {G:(DE-HGF)POF3-521},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:31489721},
      UT           = {WOS:000485747200001},
      doi          = {10.1002/adma.201904316},
      url          = {https://juser.fz-juelich.de/record/867919},
}