A Computational Study for Designing Electrical Contacts to MoS₂ Monolayers

Graphene have renewed considerable interest in inorganic, two-dimensional materials for future electronics. However, graphene does not have a bandgap, it is limited to apply directly to transistors and logic devices. Hence, other layered materials such as molybdenum disulphide ($MoS_2$) have been investigated to address this challenge. Here, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of $MoS_2$/metal contacts, we perform density functional theory electronic structure calculations based on linear combination of atomic for the geometry, bonding, binding energy, PDOS, LDOS and electronic structure. We choose Au as a contact metal because it is the most common contact metal. In this paper, we demonstrate $MoS_2$/Au contacts have a more promising potential in flexible nanoelectronics than $MoS_2$ itself.