Modeling of gas flow and deposition profile in HWCVD processes

Hot wire chemical vapor deposition (HWCVD) is a powerful technology for deposition of high quality films on large area, where drawbacks of plasma based technology such as defect generation by ion bombardment and high equipment costs are omitted. While processes for diamond coatings using H2 and CH4 as precursor have been investigated in detail since 1990 and have been transferred to industry, research also focuses on silicon based coatings with H2, SiH4 and NH3 as process gases. HWCVD of silicon based coatings is a promising alternative for state-of-the-art radiofrequency-plasma enhanced chemical vapor deposition reactors. The film formation in HWCVD results from an interaction of several concurrent chemical reactions such as gas phase chemistry, film deposition, abstraction of surplus hydrogen bonds and etching by atomic hydrogen. Since there is no easy relation between process parameters and resulting deposition profiles, substantial experimental effort is required to optimize the process for a given film specification and the desired film uniformity. In order to obtain a deeper understanding of the underlying mechanisms and to enable an efficient way of process optimization, simulation methods come into play. While diamond deposition occurs at pressures in the range of several kPa HWCVD deposition of Si based coatings operates at pressures in the 0.1–30Pa range. In this pressure regime, particle based simulation methods focused on solving the Boltzmann equation are computationally feasible. In comparison to computational fluid dynamics this yields improved accuracy even near small gaps or orifices, where characteristic geometric dimensions approach the order of the mean free path of gas molecules. At Fraunhofer IST, a parallel implementation of the Direct Simulation Monte Carlo (DSMC) method extended by a reactive wall chemistry model is developed. To demonstrate the feasibility of three-dimensional simulation of HWCVD processes on realistic reactor geometries, we present DSMC simulations of static silicon deposition profiles on steel substrates in an in-line HWCVD coater in comparison with accordant experiments.