Designing Electrical Contacts to MoS_2 Monolayers: A Computational Study

摘要

Studying the reason why single-layer molybdenum disulfide (MoS_2) 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 MoS_2/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 MoS_2 and propose Ti as a representative example of suitable alternative electrode materials.