@article{29700,
  abstract     = {{We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5 stoichiometry using the minima hopping method. Contrary to the widely held opinion that stacked{,} planar{,} graphite-like structures are energetically the most stable carbon nitride polymorphs for various nitrogen contents{,} we find that this does not apply for nitrogen-rich materials owing to the high abundance of N–N bonds. In fact{,} our results disclose novel morphologies with moieties not previously considered for C3N5. We demonstrate that nitrogen-rich compounds crystallize in a large variety of different structures due to particular characteristics of their energy landscapes. The newly found low-energy structures of C3N5 have band gaps within good agreement with the values measured in experimental studies.}},
  author       = {{Ghasemi, Alireza and Mirhosseini, Hossein and Kühne, Thomas}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{6422--6432}},
  publisher    = {{The Royal Society of Chemistry}},
  title        = {{{Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}}},
  doi          = {{10.1039/D0CP06185A}},
  volume       = {{23}},
  year         = {{2021}},
}