article Alireza Ghasemi author 77282 Hossein Mirhosseini author 710510000-0001-6179-1545 Thomas Kühne author 49079 304 department PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing project 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. The Royal Society of Chemistry2021 eng 10.1039/D0CP06185A 236422-6432 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> 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>. @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} } A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 6422–6432. 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> 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>. 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>. 297002022-01-31T11:00:05Z2022-07-21T09:26:33Z