Gate-induced electron-state tuning of MoS2: first-principles calculations.

The electronic structure of electrostatically doped MoS2 thin films is investigated on the basis of first-principles total-energy calculations. We find that electron injection leads to a rapid downward shift in the energy of the unoccupied nearly free electron (NFE) state relative to other conduction bands. The NFE state finally crosses the Fermi level at an electron density of 0.81 × 10(14) cm(-2) that is attributable to the strong local electric field induced by charge accumulation near the surface. Electrons accommodated in the NFE state play an important role in determining the conducting properties of MoS2 thin films.