Nanometre-scale identification of grain boundaries in MoS2 through molecular decoration

In this paper, we address the challenge of identifying grain boundaries on the molybdenum disulphide (MoS2) surface at the nanometre scale using a simple self-assembled monolayer (SAM) decoration method. Combined with atomic force microscopy, octadecylphosphonic acid monolayers readily reveal grain boundaries in MoS2 at ambient conditions, without the need of atomic resolution measurements under vacuum. Additional ab initio calculations allow us to obtain the preferred orientation of the SAM structure relative to the MoS2 beneath, and therefore, together with the experiments, the MoS2 crystalline orientations at the grain boundaries. The proposed method enables the visualization of grain boundaries with sub-micrometer resolution for nanodevice investigation and failure analysis.