posted on 2024-01-12, 11:33authored byShahana Chatterjee, Thomas Abadie, Meihui Wang, Omar K. Matar, Rodney S. Ruoff
Although
chemical vapor deposition (CVD) remains the method of
choice for synthesizing defect-free and high-quality 2D films (such
as graphene and h-BN), the method has serious issues with process
repeatability and reproducibility. This makes it difficult to build
up from the literature, test a hypothesis quickly, or scale up a process.
The primary reason for this is that the CVD reactor, to this day,
remains a black box with a reaction environment that is poorly understood
and cannot be measured or monitored directly. Consequently, it is
also difficult to study process kinetics and growth mechanisms and
correlate experimental results to atomic-level simulations. A possible
way to overcome this problem is to use Computational Fluid Dynamics
(CFD), both to identify the measurable external (process and reactor)
parameters that control the reaction environment and to simulate this
reaction environment and understand how it changes when these controllable
external parameters are varied. This paper describes how this may
be done in practice using the growth of single-layer graphene in a
hot-wall tube reactor as the representative case and the CFD toolbox
OpenFOAM. Based on our findings, we have shown why it is critical
(1) to understand the flow properties inside the reactor and combine
it with experimental results to study the growth process for graphene
and other 2D films and (2) to measure, monitor, and report all relevant
external parameters to ensure process repeatability and reproducibility.