A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC₂N monolayers

verfasst von

Bohayra Mortazavi, Ivan S. Novikov, Alexander V. Shapeev

Abstract

Graphene-like lattices consisting of neighboring elements of boron, carbon and nitrogen are currently among the most attractive two-dimensional (2D) nanomaterials. Most recently, a novel graphene-like lattice with a BC₂N stoichiometry has been grown over nickel catalyst via molecular precursor. Inspired by this experimental advance and exciting physics of h-B_xC_yN_z lattices, herein extensive theoretical calculations are carried out to investigate physical properties of three different h-BC₂N lattices. Density functional theory (DFT) results confirm direct-gap semiconducting electronic nature of the BC₂N monolayers. In this work, state-of-the-art models based on the machine-learning interatomic potentials (MLIPs) are employed to elaborately explore the mechanical/failure and heat transport properties of various BC₂N monolayers under ambient conditions. Outstanding accuracy of the developed MLIP-based classical models are confirmed by comparing the estimations with those by DFT. MLIP-based models are also found to outperform empirical interatomic potentials. It is shown that while the mechanical/failure responses are close for different BC₂N lattices, the change of an atomic configuration can result in around four-fold differences in the lattice thermal conductivity. The obtained results confirm the robustness of MLIP-based models and moreover provide an extensive vision concerning the critical physical properties of the BC₂N nanosheets and highlight their outstanding heat conduction, mechanical, and electronic characteristics.

Organisationseinheit(en)

Institut für Photonik
PhoenixD: Simulation, Fabrikation und Anwendung optischer Systeme

Externe Organisation(en)

Skolkovo Institute of Science and Technology

Typ

Artikel

Journal

CARBON

Band

188

Seiten

431-441

Anzahl der Seiten

11

ISSN

0008-6223

Publikationsdatum

03.2022

Publikationsstatus

Veröffentlicht

Peer-reviewed

Ja

ASJC Scopus Sachgebiete

Chemie (insg.), Werkstoffwissenschaften (insg.)

Elektronische Version(en)

https://doi.org/10.1016/j.carbon.2021.12.039 (Zugang: Geschlossen)