Monte Carlo Simulation of Epitaxial Growth

Abstract

A numerical Monte Carlo (MC) model is described in detail to simulate epitaxial growth. This model allows the formation of structural defects, like substitutional defects and vacancies, and desorption of adsorbed atoms on the surface. The latter feature supports the study of epitaxial growth at very high kinetic regime. The model proposed here is applied to simulate the homoepitaxial growth of Si. The results obtained fit well to the experimental reports on (0 0 1) silicon homoepitaxy. The easy implementation of a large number of microscopic processes and the three-dimensional spatial information during the film growth suggests that the model can be applied to simulate the growth of binary, ternary, or more compounds and even the growth of superlattices and heterostructures.

Formation of discrete periodic nanolayered coatings through tailoring of nanointerfaces—Toward zero macroscale wear

“…FM growth is the most desirable growth mode because of the feasibility of atomic-scale control of the layer thickness and interfacial structure (10). This results in the formation of dense and atomically smooth interfaces with the minimum intermixing and structural defects (8,11,12). This is particularly desirable in the coatings for optical applications in which the formation of smooth and low defective interfaces is critical (13).…”

Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review

“…The reason for island nucleation, in this case, is that the interaction of the adsorbed atoms within themselves is stronger compared with the interaction between the atoms Another aspect of ALD growth is the growth mode, meaning how the materials are arranged on the surface of the substrate during ALD growth [56]. The ALD growth modes are mainly attributed to one of the following modes: Volmer-Weber growth, Frank-van der Merwe growth, and Stranski-Krastanov growth [57,58]. In the Volmer-Weber growth mode, also known as island growth, small clusters or islands are first nucleated on the surface.…”

“…That is, the cohesive force within the atoms is stronger than the surface adhesive force, so the atoms tend to accumulate. Then, those small clusters grow into larger three-dimensional ones and reach each other, covering the whole surface [ 57 ].…”

“…After forming a rather thick film, the growth mode switches to island growth [ 58 ]. Where the transition happens is affected by the chemical and physical properties of both film and substrate materials [ 57 , 58 , 59 ]. Figure 3 presents a schematic of the three growth modes.…”

“…Thus, if the growth follows the Volmer–Weber growth mode, the film is often made of rough layers. However, due to the layer-by-layer nature of the Frank–van der Merwe growth mode, smoother films are produced with this growth mode [ 57 ]. Aside from the growth modes, the surface roughness depends on other factors such as crystallinity, film thickness, and the nature of the substrate.…”