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Updated: May 2, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Gate-induced electron-state tuning of MoS2: first-principles calculations
Nguyen Thanh Cuong1, Minoru Otani, Susumu Okada
1Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba 305-8568, Japan. Japan Science and Technology Agency, CREST, 7 Chiyoda, Tokyo 102-0076, Japan.
Abstract:
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.
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