Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts

Abstract

It is predicted that Schottky barriers of the transition metal dichalcogenides MoSe2, MoTe2, WS2, WSe2, and WTe2 will suffer less from Fermi level pinning by chalcogen vacancies than does MoS2, because their vacancy formation energies are larger. The reduction in vacancy numbers will allow a greater degree of Schottky barrier height tuning by varying metal work function of the contacts in these compounds. The vacancy levels of WS2, WSe2 and MoSe2, and MoTe2 are also calculated to lie nearer midgap, so that ambipolar conduction will be easier in these compounds than in MoS2.