Formation of smoother grain boundaries in 2D materials using high deposition rates during the last stages of growth

Fabio Aarão Reis (1) , Bastien Marguet (2) , Olivier Pierre-Louis (2)

1 UFF - Universidade Federal Fluminense [Rio de Janeiro]
2 iLM - MMCI - iLM - Modélisation de la matière condensée et des interfaces

Abstract Grain boundary (GB) roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms that govern the GB roughening, we have performed kinetic Monte Carlo simulations of a simple model that includes particle attachment, detachment, and diffusion. We have studied the closure of the gap between two flakes during growth, and the subsequent formation of the GB for a broad range of model parameters. The well-known near-equilibrium (attachment-limited) and unstable (diffusion-limited) growth regimes are identified, but we also observe a third regime when the precursor flux is sufficiently high to saturate the gap between the edges with diffusing species. This high deposition rate regime forms GBs with spatially uncorrelated roughness, which quickly relax to smoother configurations. Extrapolating the numerical results (with support from a theoretical approach) to edge lengths and gap widths of some micrometres, we confirm the advantage of this regime to produce GBs with minimal roughness faster than near-equilibrium conditions. This suggests an unexpected route towards efficient growth of two-dimensional materials with smooth GBs.

Domains: Physics [physics]

Fabio Aarão Reis, Bastien Marguet, Olivier Pierre-Louis. Formation of smoother grain boundaries in 2D materials using high deposition rates during the last stages of growth. 2D Materials, 2022, 9 (4), pp.045025. ⟨10.1088/2053-1583/ac8e18⟩. ⟨hal-04208360⟩