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Sci Rep. 2016 Mar 1;6:21786. doi: 10.1038/srep21786.

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations.

Zhong H1, Quhe R1,2, Wang Y1,3, Ni Z1, Ye M1, Song Z1, Pan Y1, Yang J1,4, Yang L5, Lei M2, Shi J1, Lu J1,4.

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State Key Laboratory for Mesoscopic Physics and Department of Physics, Peking University, Beijing 100871, P. R. China.
State Key Laboratory of Information Photonics and Optical Communications &School of Science, Beijing University of Posts and Telecommunications, Beijing 100876, China.
Department of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Collaborative Innovation Center of Quantum Matter, Beijing 100871, P. R. China.
Department of Physics, Washington University in St. Louis, St. Louis, Missouri 63130, USA.


Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

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