Layer thickness dependent band gap of MBE grown single- to few-layer MoS$_{2}$

Abstract

In light of the rise of transition metal dichalcogenides as 2D semiconductors for device applications, band engineering becomes very important from an application point of view. In many of these materials, such as the canonical example of MoS$_{2}$, the semiconductor band gap depends on the layer number. It changes from indirect to direct as it evolves from a bulk semiconductor to a monolayer. Interestingly, it was predicted and experimentally confirmed that, by thinning the material from bulk to a bilayer, the indirect transition shows a strong blue-shift. Here, we present the results of scanning tunnelling spectroscopy measurements on MoS$_{2}$ that has been grown \textit{in situ} via molecular beam epitaxy on graphene on Ir(111) at thicknesses ranging from 1 to 5 layers. We find a drastic decrease of the band gap with increasing layer number, to values even below the band gap in bulk. We also observe that the pinning of the conduction band vanishes above 4 layers. Comparing our experimental data with density functional theory and \textit{GW} calculations indicates that an additional screening is introduced by the sample growth conditions.