Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate

This study uses molecular dynamics simulations to investigate graphene growth on semi-molten copper substrates during chemical vapor deposition (CVD). The simulations reveal two sinking modes for graphene islands depending on their size: smaller islands sink into the substrate, while larger ones are surrounded by copper atoms. This sinking behavior leads to unidirectional alignment and seamless stitching of graphene islands, explaining the growth of large single-crystal graphene on copper foil. The findings provide insights into CVD graphene growth and offer theoretical guidance for synthesizing large-area single-crystalline monolayer graphene.

Ziwei Xu, Guanghui Zhao, Lu Qiu, Xiuyun Zhang, Guanjun Qiao, Feng Ding