Nanoporous C₃N₄, C₃N₅ and C₃N₆ nanosheets; novel strong semiconductors with low thermal conductivities and appealing optical/electronic properties

authored by

Bohayra Mortazavi, Fazel Shojaei, Masoud Shahrokhi, Maryam Azizi, Timon Rabczuk, Alexander V. Shapeev, Xiaoying Zhuang

Abstract

Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C₃N₅ and C₃N₄ have been successfully experimentally realized. Motivated by these latest accomplishments and also by taking into account the well-known C₃N₄ triazine-based graphitic carbon nitride structures, we predicted two novel C₃N₆ and C₃N₄ counterparts. We then conducted extensive density functional theory simulations to explore the thermal stability, mechanical, electronic and optical properties of these novel nanoporous carbon-nitride nanosheets. According to our results all studied nanosheets are found to exhibit desirable thermal stability and mechanical properties. Non-equilibrium molecular dynamics simulations on the basis of machine learning interatomic potentials predict ultralow thermal conductivities for these novel nanosheets. Electronic structure analyses confirm direct band gap semiconducting electronic character and optical calculations reveal the ability of these novel 2D systems to adsorb visible range of light. Extensive first-principles based results by this study provide a comprehensive vision on the stability, mechanical, electronic and optical responses of C₃N₄, C₃N₅ and C₃N₆ as novel 2D semiconductors and suggest them as promising candidates for the design of advanced nanoelectronics and energy storage/conversion systems.

Organisation(s)

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

External Organisation(s)

Persian Gulf University
École normale supérieure de Lyon (ENS de Lyon)
Institute for Research in Fundamental Sciences (IPM)
Tongji University
Skolkovo Institute of Science and Technology

Type

Article

Journal

CARBON

Volume

167

Pages

40-50

No. of pages

11

ISSN

0008-6223

Publication date

15.10.2020

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

General Chemistry, General Materials Science

Electronic version(s)

https://doi.org/10.1016/j.carbon.2020.05.105 (Access: Closed)