Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5study

Ghasemi SA, Mirhosseini H, Kühne TD (2021)

Publication Type: Journal article

Publication year: 2021

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Book Volume: 23

Pages Range: 6422-6432

Journal Issue: 11

DOI: 10.1039/d0cp06185a

Abstract

We have carried out an extensive search for stable polymorphs of carbon nitride with C3N5stoichiometry 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 C3N5have band gaps within good agreement with the values measured in experimental studies.

Involved external institutions

Universität Paderborn DE Germany (DE)

How to cite

APA:

Ghasemi, S.A., Mirhosseini, H., & Kühne, T.D. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5study. Physical Chemistry Chemical Physics, 23(11), 6422-6432. https://doi.org/10.1039/d0cp06185a

MLA:

Ghasemi, S. Alireza, Hossein Mirhosseini, and Thomas D. Kühne. "Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5study." Physical Chemistry Chemical Physics 23.11 (2021): 6422-6432.

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