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 kinetics and clarifies the mechanism of the most widely used experimental growth approaches. The phase diagram can provide guidance and predictions for experiments and inspire the study of other two-dimensional materials with graphenelike growth mechanisms.

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• Crystal growth
• Bilayer graphene