Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC₆N

A first-principles and classical investigation

authored by

Bohayra Mortazavi

Abstract

In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Graphene-like BC₆N is an experimentally realized layered material and most recently has been the focus of numerous theoretical studies. Interestingly, the most stable form of BC₆N monolayer remains unexplored and limited information are known concerning its intrinsic physical properties. Herein, on the basis of density functional theory (DFT) calculations we confirm that the most stable form of BC₆N nanosheet shows a rectangular unitcell, in accordance with an overlooked experimental finding. We found that BC₆N monolayer is a semiconductor with 1.19 eV HSE06-based direct gap and yields anisotropic and excellent absorption of visible light. First-principles results highlight that BC₆N nanosheet exhibits anisotropic and ultrahigh tensile strength and lattice thermal conductivity, outperforming all other fabricated 2D semiconductors. We moreover develop classical molecular dynamic models for the evaluation of heat transport and mechanical properties of BC₆N nanomembranes. The presented results in this work not only shed light on the most stable configuration of BC₆N nanosheet, but also confirm its outstandingly appealing electronic, optical, heat conduction and mechanical properties, extremely motivating for further theoretical and experimental endeavors.

Organisation(s)

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

Type

Article

Journal

CARBON

Volume

182

Pages

373-383

No. of pages

11

ISSN

0008-6223

Publication date

09.2021

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Chemistry(all), Materials Science(all)

Electronic version(s)

https://doi.org/10.48550/arXiv.2106.07090 (Access: Open)
https://doi.org/10.1016/j.carbon.2021.06.038 (Access: Closed)