Silicon epitaxial growth on the Si(001)2×1 surface from silane using dynamic Monte Carlo simulations

Abstract

Dynamic Monte Carlo ͑DMC͒ simulations are carried out on silicon ͑001͒2ϫ1 surface under 100% silane gas chemical vapor deposition condition as a function of surface temperature ͑600-800°C͒ and pressure ͑6 and 12 mTorr͒. The reactant on the surface from gas-phase is assumed to be the silane molecule. The rates and probabilities of surface reactions are determined a priori by recent ab initio calculation results in the literature. The DMC method can reveal not only the short-time microscopic mechanism but also predict the macroscopic phenomena such as deposition. The calculated growth rate and Arrhenius activation energy of growth depending on temperature show good agreement with experimental results. The results suggest that the low activation energy regime above 700°C is associated with a process controlled by silane dissociative adsorption. In contrast, the higher activation energy regime below 700°C is supposed to be governed by hydrogen desorption. The periodic change of surface structure that is similar to reflection high-energy electron diffraction intensity oscillation in the process of molecular beam epitaxy is observed. The periodic behavior results from the repeat of a series of hydrogen desorption, silane adsorption, surface incorporation, and adatom diffusion on the growing surface.

First nucleation steps during deposition of SiO2 thin films by plasma enhanced chemical vapour deposition

“…KMC simulations have been previously used in the literature for the simulation of different growth processes, such as epitaxial growth [21] or PECVD [22]. A detailed description of these MC simulations can be found elsewhere [23,24].…”

Molecular Dynamics for State‐to‐State Kinetics of Non‐Equilibrium Molecular Plasmas: State of Art and Perspectives

“…A correlation of the results with the ionization energy of the different studied projectile ions has been discussed, this correlation being of practical utility to estimate survival probabilities of other ions. Other interesting results on the dynamics of plasma–surface interaction for technological applications have reported by Graves et al91–93 Extensive experimental work on elastic electron scattering (differential cross‐sections), electron induced‐resonant vibrational excitation and electron‐impact excitation of electronic states is in progress in the Tanaka's laboratory 94. It includes the vibrational excitation functions for inelastic and super‐elastic electron scattering in the ground‐electronic state in heated (hot) CO 2 molecule and absolute elastic differential cross‐sections for electron scattering by C 6 H 5 CH 3 and C 6 H 5 CF 3 at 1.5–200 eV: a comparative experimental and theoretical studies with C 6 H 6 .…”

Linking the Operating Parameters of Chemical Vapor Deposition Reactors with Film Conformality and Surface Nano-Morphology

“…The formation of these dimers for the Si(001) 2 × 1 surface has been reported previously and is well established by experimental 16 and theoretical works. 17 Si is deposited through the surface reactions reported in Section 3. The chosen operating conditions of the reactor P op = 1330 Pa, T w = 1050 K) favor the epitaxial deposition of Si.…”