MoS2 Quantum Dot: Effects of Passivation, Additional Layer, and h-BN Substrate on Its Stability and Electronic Properties

The inherent problem of a zero-band gap in graphene has provided motivation to search for the next-generation electronic materials including transition metal dichalcogenides, such as MoS2. In this study, a triangular MoS2 quantum dot (QD) is investigated to see the effects of passivation, additional layer, and the h-BN substrate on its geometry, energetics, and electronic properties. The results of density functional theory calculations show that the monolayer QD is metallic in nature, mainly due to the coordinatively unsaturated Mo atoms at the edges. This is reaffirmed by the passivation of the S edge atoms, which does not significantly modify its metallic character. Analysis of the chemical topology finds that the Mo-S bonds associated with the edge atoms are predominantly covalent despite the presence of metallic states. A bilayer QD is more stable than its monolayer counterpart, mainly due to stabilization of the dangling bonds of the edge atoms. The degree of the metallic character is also considerably reduced as demonstrated by the I-V characteristics of a bilayer QD. The binding strength of a monolayer QD to the h-BN substrate is predicted to be weak. The substrate-induced modifications in the electronic structure of the quantum dot are therefore not discernible. We find that the metallic character of the QD deposited on the insulating substrate can therefore be exploited to extend the functionality of MoS2-based nanostructures in catalysis and electronics applications at the nanoscale level.