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@ARTICLE{Wuttig:904604,
      author       = {Wuttig, Matthias and Schön, Carl-Friedrich and Schumacher,
                      Mathias and Robertson, John and Golub, Pavlo and Bousquet,
                      Eric and Gatti, Carlo and Raty, Jean-Yves},
      title        = {{H}alide {P}erovskites: {A}dvanced {P}hotovoltaic
                      {M}aterials {E}mpowered by a {U}nique {B}onding {M}echanism},
      journal      = {Advanced functional materials},
      volume       = {16},
      number       = {2},
      issn         = {1057-9257},
      address      = {Weinheim},
      publisher    = {Wiley-VCH},
      reportid     = {FZJ-2021-06174},
      pages        = {2110166 -},
      year         = {2022},
      abstract     = {Outstanding photovoltaic (PV) materials combine a set of
                      advantageous properties including large optical absorption
                      and high charge carrier mobility, facilitated by small
                      effective masses. Halide perovskites (ABX3, where X = I, Br,
                      or Cl) are among the most promising PV materials. Their
                      optoelectronic properties are governed by the BX bond,
                      which is responsible for the pronounced optical absorption
                      and the small effective masses of the charge carriers. These
                      properties are frequently attributed to the ns2
                      configuration of the B atom, i.e., Pb 6s2 or Sn 5s2
                      (“lone-pair”) states. The analysis of the PV properties
                      in conjunction with a quantum-chemical bond analysis reveals
                      a different scenario. The BX bond differs significantly
                      from ionic, metallic, or conventional 2c2e covalent
                      bonds. Instead it is better regarded as metavalent, since it
                      shares about one p-electron between adjacent atoms. The
                      resulting σ-bond, formally a 2c1e bond, is half-filled,
                      causing pronounced optical absorption. Electron transfer
                      between B and X atoms and lattice distortions open a
                      moderate bandgap resulting in charge carriers with small
                      effective masses. Hence, metavalent bonding explains
                      favorable PV properties of halide perovskites, as summarized
                      in a map for different bond types, which provides a
                      blueprint to design PV materials.},
      cin          = {PGI-10},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-10-20170113},
      pnm          = {5233 - Memristive Materials and Devices (POF4-523) /
                      Verbundprojekt: Neuro-inspirierte Technologien der
                      künstlichen Intelligenz für die Elektronik der Zukunft -
                      NEUROTEC -, Teilvorhaben: Forschungszentrum Jülich
                      (16ES1133K)},
      pid          = {G:(DE-HGF)POF4-5233 / G:(BMBF)16ES1133K},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000710103100001},
      doi          = {10.1002/adfm.202110166},
      url          = {https://juser.fz-juelich.de/record/904604},
}