---
_id: '29700'
abstract:
- lang: eng
  text: 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:
- first_name: Alireza
  full_name: Ghasemi, Alireza
  id: '77282'
  last_name: Ghasemi
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: 'Ghasemi A, Mirhosseini H, Kühne T. Thermodynamically stable polymorphs of
    nitrogen-rich carbon nitrides: a C3N5 study. <i>Phys Chem Chem Phys</i>. 2021;23:6422-6432.
    doi:<a href="https://doi.org/10.1039/D0CP06185A">10.1039/D0CP06185A</a>'
  apa: 'Ghasemi, A., Mirhosseini, H., &#38; Kühne, T. (2021). Thermodynamically stable
    polymorphs of nitrogen-rich carbon nitrides: a C3N5 study. <i>Phys. Chem. Chem.
    Phys.</i>, <i>23</i>, 6422–6432. <a href="https://doi.org/10.1039/D0CP06185A">https://doi.org/10.1039/D0CP06185A</a>'
  bibtex: '@article{Ghasemi_Mirhosseini_Kühne_2021, title={Thermodynamically stable
    polymorphs of nitrogen-rich carbon nitrides: a C3N5 study}, volume={23}, DOI={<a
    href="https://doi.org/10.1039/D0CP06185A">10.1039/D0CP06185A</a>}, journal={Phys.
    Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Ghasemi,
    Alireza and Mirhosseini, Hossein and Kühne, Thomas}, year={2021}, pages={6422–6432}
    }'
  chicago: 'Ghasemi, Alireza, Hossein Mirhosseini, and Thomas Kühne. “Thermodynamically
    Stable Polymorphs of Nitrogen-Rich Carbon Nitrides: A C3N5 Study.” <i>Phys. Chem.
    Chem. Phys.</i> 23 (2021): 6422–32. <a href="https://doi.org/10.1039/D0CP06185A">https://doi.org/10.1039/D0CP06185A</a>.'
  ieee: 'A. Ghasemi, H. Mirhosseini, and T. Kühne, “Thermodynamically stable polymorphs
    of nitrogen-rich carbon nitrides: a C3N5 study,” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 23, pp. 6422–6432, 2021, doi: <a href="https://doi.org/10.1039/D0CP06185A">10.1039/D0CP06185A</a>.'
  mla: 'Ghasemi, Alireza, et al. “Thermodynamically Stable Polymorphs of Nitrogen-Rich
    Carbon Nitrides: A C3N5 Study.” <i>Phys. Chem. Chem. Phys.</i>, vol. 23, The Royal
    Society of Chemistry, 2021, pp. 6422–32, doi:<a href="https://doi.org/10.1039/D0CP06185A">10.1039/D0CP06185A</a>.'
  short: A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432.
date_created: 2022-01-31T11:00:05Z
date_updated: 2022-07-21T09:26:33Z
department:
- _id: '304'
doi: 10.1039/D0CP06185A
intvolume: '        23'
language:
- iso: eng
page: 6422-6432
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: 'Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5
  study'
type: journal_article
user_id: '71051'
volume: 23
year: '2021'
...