Designing Electrical Contacts to MoS2 Monolayers: A Computational Study

Studying the reason why single-layer molybdenum disulfide (MoS₂) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS₂/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS₂ and propose Ti as a representative example of suitable alternative electrode materials.