A combined first-principles and machine-learning investigation on the stability, electronic, optical, and mechanical properties of novel C6N7-based nanoporous carbon nitrides

authored by

Bohayra Mortazavi, Fazel Shojaei, Alexander V Shapeev, Xiaoying Zhuang

Abstract

Carbon nitride nanoporous lattices are nowadays among the most appealing two-dimensional (2D) nanomaterials for diverse cutting-edge technologies. In one of the recent advances, novel C–C bridged heptazine of C

₆N

₇ with a nanoporous structure has been fabricated. Based on the experimentally realized C

₆N

₇ lattice and by altering the linkage chemistry, we introduce three novel carbon nitride lattices of C

₆N

₇–C

₂, C

₆N

₇-BN and C

₆N

₇–C

₂H

₂. Density functional theory (DFT) simulations are next utilized in order to investigate energetic stability, electronic, mechanical response, and optical characteristics of novel C

₆N

₇-based monolayers. The dynamical stability and mechanical properties are explored using machine-learning interatomic potentials (MLIPs). The presented results confirm that C

₆N

₇-based monolayers are stable and strong semiconductors with notable absorption of the ultraviolet range of light. Remarkable accuracy of the developed computationally-efficient classical models is confirmed by comparing the predictions with those by DFT. Findings by the combined DFT and MLIP methods confirm the stability of novel C

₆N

₇-based nanosheets and provide a comprehensive vision on their highly appealing physical properties. More importantly, this study confirms the outstanding robustness and efficiency of MLIPs in substituting the computationally expensive DFT methods in the exploration of complex phononic and mechanical/failure responses of low-symmetry and highly-porous conductive frameworks.

Organisation(s)

PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines
Institute of Photonics

External Organisation(s)

Persian Gulf University
Skolkovo Innovation Center
Tongji University

Type

Article

Journal

CARBON

Volume

194

Pages

230-239

No. of pages

ISSN

0008-6223

Publication date

07.2022

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Chemistry(all), Materials Science(all)

Electronic version(s)

https://doi.org/10.1016/j.carbon.2022.03.068 (Access: Closed)