Computational Understanding of the Growth of 2D Materials

Abstract

Over the last two decades, remarkable progress has been made in use of computational methods for understanding 2D materials growth. The aim of this Review is to provide an overview of several state-of-the-art computational methods for the modelling and simulation of 2D materials growth. First, the current status of 2D materials, and their major growth methods are addressed. Next, the applications of the ab initio method in 2D materials growth is discussed, focusing on reaction of precursors, diffusion of adatoms, energetics and kinetics of growth fronts, and effects of substrates. Then, the applications of the molecular dynamics approach in 2D materials growth is discussed, with emphasis on the growth of graphene on various substrates and the growth of boron nitride and silicene. Furthermore, the applications of the kinetic Monte Carlo method in 2D materials growth are discussed. The parametrization of the method and its application in dimer distribution, and nonlinear edge growth of graphene are discussed. Subsequently, the applications of the phase-field method in 2D materials growth are discussed, focusing on the growth rate and morphological evolution of 2D domains. Finally, perspectives and conclusions are presented.

Epitaxial Growth of 6 in. Single‐Crystalline Graphene on a Cu/Ni (111) Film at 750 °C via Chemical Vapor Deposition

“…From the Arrhenius plot shown in Figure d, we obtained E a of ≈2.4 eV, which is lower than the reported E a values for graphene growth on Cu in the range of 2.7–5.5 eV . The smaller activation energy for graphene grown on Cu/Ni (111) surface might be due to either lower dehydrogenation energy of carbon precursor, lower diffusion energy of carbon species on the substrate surface, or lower energy barrier for attaching a carbon cluster to the as‐formed graphene edge . In order to evaluate their quality, graphene samples were transferred onto silicon substrates with 300 nm SiO 2 .…”

Interfacial Effects on the Growth of Atomically Thin Film: Group VA Elements on Au(111)

“…Sb and Bi preferred to form surface alloys with both Ag and Cu at low coverage . Therefore, besides the lattice mismatch, the interaction strength with substrates and the potential formation of surface alloys should also be considered when selecting appropriate substrates 4c,22. On weakly interacting surfaces such as graphene and passivated germanium, in situ low‐energy electron microscopy has been effective in elucidating the growth mechanisms of epitaxy antimonene which allows the control of adsorption, diffusion and aggregation via tuning the growth parameters 15c,h,23.…”

Formation processes, size changes, and properties of nanosheets derived from exfoliation of soft layered inorganic–organic composites

“…Two-dimensional (2D) nanomaterials have attracted much interest in recent years. [1][2][3][4][5][6][7][8][9][10] A variety of layered materials are exfoliated into nanosheets, such as monolayer and few-layer nanosheets. [11][12][13][14][15][16][17][18][19] Anisotropic nanostructures exhibit characteristic properties different from those of bulk materials and isotropic morphologies.…”