Molecular dynamics simulation-based study to analyse the properties of entrapped water between gold and graphene 2D interfaces.

Heterostructures based on graphene and other 2D materials have received significant attention in recent years. However, it is challenging to fabricate them with an ultra-clean interface due to unwanted foreign molecules, which usually get introduced during their transfer to a desired substrate. Clean nanofabrication is critical for the utilization of these materials in 2D nanoelectronics devices and circuits, and therefore, it is important to understand the influence of the "non-ideal" interface. Inspired by the wet-transfer process of the CVD-grown graphene, herein, we present an atomistic simulation of the graphene-Au interface, where water molecules often get trapped during the transfer process. By using molecular dynamics (MD) simulations, we investigated the structural variations of the trapped water and the traction-separation curve derived from the graphene-Au interface at 300 K. We observed the formation of an ice-like structure with square-ice patterns when the thickness of the water film was <5 Å. This could cause undesirable strain in the graphene layer and hence affect the performance of devices developed from it. We also observed that at higher thicknesses the water film is predominantly present in the liquid state. The traction separation curve showed that the adhesion of graphene is better in the presence of an ice-like structure. This study explains the behaviour of water confined at the nanoscale region and advances our understanding of the graphene-Au interface in 2D nanoelectronics devices and circuits.