Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C 3 N 5 study

We have carried out an extensive search for stable polymorphs of carbon nitride with C N 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...

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Published inPhysical chemistry chemical physics : PCCP Vol. 23; no. 11; pp. 6422 - 6432
Main Authors Ghasemi, S Alireza, Mirhosseini, Hossein, Kühne, Thomas D
Format Journal Article
LanguageEnglish
Published England 25.03.2021
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Summary:We have carried out an extensive search for stable polymorphs of carbon nitride with C N 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 C N . 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 C N have band gaps within good agreement with the values measured in experimental studies.
ISSN:1463-9076
1463-9084
DOI:10.1039/D0CP06185A