Atomistic insights into the nucleation and growth of hexagonal boron nitride and graphene heterostructures

Mohamed Achehboune, Kazem Zhour, Jaroslaw Dabrowski, Dominique Vignaud, Max Franck, Mindaugas Lukosius, Jean François Colomer, Luc Henrard

Research output: Contribution to journalArticlepeer-review

Abstract

Graphene and hexagonal boron nitride (hBN) are two-dimensional (2D) materials with a similar atomic structure but drastically different although complementary electronic properties. The large-scale synthesis of h-BN/graphene heterostructures with high crystallographic quality is required to fully benefit of the graphene electronic properties. In this study, we examine numerically the interaction of graphene precursors on hBN and of hBN precursors on graphene to gain deep insight of the CVD and MBE growth mechanism of graphene/hBN heterostructures. Density functional theory (DFT) calculations reveal the adsorption and diffusion behaviors for B, N, and C atoms on these surfaces. In particular, the adsorption energy is found to be similar to the diffusion barriers, except for the nearly free diffusion of B atoms on both graphene and hBN. We have also investigated the transition from individual atoms to graphene or h-BN seeds by considering the stability of linear chains as well as branched and ring seeds. Furthermore, for larger clusters, the triangular h-BN domains are found to be equally thermodynamically stable on graphene regardless of their orientation. These findings provide preliminary hints for the ability of graphene to grow on hBN layers and hBN layer on graphene.

Original languageEnglish
Pages (from-to)28198-28207
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume26
Issue number44
DOIs
Publication statusPublished - 30 Oct 2024

Fingerprint

Dive into the research topics of 'Atomistic insights into the nucleation and growth of hexagonal boron nitride and graphene heterostructures'. Together they form a unique fingerprint.

Cite this