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Issue 28, 2019
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New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study

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Abstract

In this communication the prediction of a two-dimensional carbon nitride allotrope (CN) featuring a 1 : 1 stoichiometry is considered. Calculations were carried out under ambient conditions of pressure and temperature (1 atm, 300 K), to prove its dynamic (phonon) and thermal stability. The novel CN structure contains pentagonal rings (c-C3N2) linked by nitrogen atoms, and separated by holes, whereas the sp3-like C atoms are bonded to isocyano (C[triple bond, length as m-dash]N–) groups projecting out of its surface and resembling spine-like formations. The predicted structure has a calculated indirect bandgap of approximately 2.78 eV (hybrid HSE06 approximation), that is in the range of visible light, and this it might increase its use in the field of photocatalysis.

Graphical abstract: New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study

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Article information


Submitted
20 May 2019
Accepted
24 Jun 2019
First published
24 Jun 2019

Phys. Chem. Chem. Phys., 2019,21, 15282-15285
Article type
Communication

New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study

R. González-González, M. G. Salas-Zepeda and A. Tlahuice-Flores, Phys. Chem. Chem. Phys., 2019, 21, 15282
DOI: 10.1039/C9CP02846C

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