Issue 28, 2019

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

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

Supplementary files

Article information

Article type
Communication
Submitted
20 мај 2019
Accepted
24 јун. 2019
First published
24 јун. 2019

Phys. Chem. Chem. Phys., 2019,21, 15282-15285

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements