Phase Diagram of growth modes in Graphene Growth on Cooper by Vapor Deposition

TL;DR

This paper develops a phase diagram for graphene growth modes on copper via vapor deposition, based on surface kinetics and classical nucleation theory, aiding experimental control and understanding of growth mechanisms.

Contribution

It introduces a phase diagram predicting monolayer or bilayer graphene growth modes under various conditions, based on first-principles calculations and classical nucleation theory.

Findings

High hydrogen pressure favors bilayer graphene growth.

The phase diagram clarifies growth mechanisms under different conditions.

Guides experimental optimization for graphene synthesis.

Abstract

Understanding the atomistic mechanism in graphene growth is crucial for controlling the number of layers or domain sizes to meet practical needs. In this work, focusing on the growth of graphene by chemical vapor deposition on copper substrates, the surface kinetics in the growth are systematically investigated by first-principles calculations. The phase diagram, predicting whether the growth mode is monolayer graphene or bilayer graphene under various experimental conditions, is constructed based on classical nucleation theory. Our phase diagram well illustrates the effect of high hydrogen pressure on bilayer graphene growth and clarifies the mechanism of the most widely used experimental growth approaches. The phase diagram can provide guidance and predictions for experiments and inspires the study of other two-dimensional materials with graphene-like growth mechanisms.