Substitutional doping of metal contact for monolayer transition metal dichalcogenides: A density functional theory based study

Significant roadblocks to the widespread use of monolayer transition metal dichalcogenides for CMOS-logic applications are the large contact resistance and absence of reliable doping techniques. Metal contacts that pin the Fermi level within the desired band are optimal for device applications. Here, we study substitutional doping of, and various metal contacts to, monolayer MoS₂ using density functional theory.