{"title":"Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study","doi":"10.1039/D0CP06185A","date_updated":"2022-07-21T09:26:33Z","publisher":"The Royal Society of Chemistry","volume":23,"date_created":"2022-01-31T11:00:05Z","author":[{"id":"77282","full_name":"Ghasemi, Alireza","last_name":"Ghasemi","first_name":"Alireza"},{"first_name":"Hossein","full_name":"Mirhosseini, Hossein","id":"71051","last_name":"Mirhosseini","orcid":"0000-0001-6179-1545"},{"last_name":"Kühne","id":"49079","full_name":"Kühne, Thomas","first_name":"Thomas"}],"year":"2021","page":"6422-6432","intvolume":"        23","citation":{"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>","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>.","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} }","short":"A. Ghasemi, H. Mirhosseini, T. Kühne, Phys. Chem. Chem. Phys. 23 (2021) 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>.","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>"},"language":[{"iso":"eng"}],"_id":"29700","project":[{"name":"PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"}],"department":[{"_id":"304"}],"user_id":"71051","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."}],"status":"public","publication":"Phys. Chem. Chem. Phys.","type":"journal_article"}