BPCPPDYSOE21 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.26: Poster

Mittwoch, 24. März 2021, 16:30–18:30, CPPp

Kinetic Monte Carlo modeling of graphene growth on chemical vapor deposition. — •Meysam Esmaeilpour, Mariana Kozlowska, and Wolfgang Wenzel — Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Germany

Chemical vapor deposition (CVD) is the most promising method for high quality, large area graphene synthesis. Optimization of this chemical process will enable control over crucial properties, such as graphene quality and domain size. This requires the development of a detailed atomistic understanding of the underlying processes guiding the growth mechanism. In particular there is a need to understand the mechanism behind graphene nucleation and growth during CVD and its dependence on the synthetic parameters: temperature, CVD pressure, catalyst type, facet etc.

The complexity of CVD prohibits a complete description of all reaction mechanisms at the DFT level. Using the library of surface reaction rates, we have developed a Kinetic Monte Carlo (KMC) method to study the process of CVD of graphene from methane on Cu(111) under different synthesis conditions. It explains how synthesis parameters *affect the quality and domains size of graphene. The results are compared with experimental measurements, enabling better understanding of the CVD mechanism.