Sulfur vacancies in monolayer MoS2 and its electrical contacts

The use of reactive electropositive metal contacts is proposed to lower contact resistance in MoS2 devices, based on calculations of the sulfur vacancy in MoS2 by the screened exchange (sX) hybrid functional. sX gives band gaps of 1.88 eV and 1.34 eV for monolayer and bulk MoS2. The S vacancy has a formation energy of 2.35 eV in S-rich conditions, while the Mo vacancy has a large formation energy of 8.02 eV in Mo-rich conditions. The S vacancy introduces defect levels 0/−1 at 1.23 eV and −1/−2 at 1.28 eV in the upper gap. Its formation energy becomes small or negative for EF near the conduction band edge, leading to EF pinning near the conduction band for reactive metal contacts and lower contact resistances.