A machine-learning-based investigation on the mechanical/failure response and thermal conductivity of semiconducting BC2N monolayers
- authored by
- 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-BxCyNz 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.
- Organisation(s)
-
Institute of Photonics
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines
- External Organisation(s)
-
Skolkovo Institute of Science and Technology
- Type
- Article
- Journal
- CARBON
- Volume
- 188
- Pages
- 431-441
- No. of pages
- 11
- ISSN
- 0008-6223
- Publication date
- 03.2022
- 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.2021.12.039 (Access:
Closed)
