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Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations
Open accessAbstract
Although many prototype devices based on two-dimensional (2D) MoS 2 have been fabricated and wafer scale growth of 2D MoS 2 has been realized, the fundamental nature of 2D MoS 2-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) MoS 2-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 MoS 2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS 2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in 2D MoS 2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS 2-metal contacts generally have a reduced SBH than ML MoS 2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.
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Metadata
- Authors
- Zhong, H., Quhe, R., Wang, Y., Ni, Z., Ye, M., Song, Z., Pan, Y., Yang, J., Yang, L., Lei, M., Shi, J., & Lu, J.
- Venue
- Scientific Reports
- Published
- 2016-03-01
- Volume
- 6
- Issue
- 1
- Pages
- 21786-21786
- ISSN
- 2045-2322 (ISSN-L)
- OpenAlex
- W2963882260
- Cited by
- 327
- References
- 1
- FWCI
- 20.08
- Type
- journal article
- Language
- en
- Open access
- gold
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- Zhong, H., Quhe, R., Wang, Y., Ni, Z., Ye, M., Song, Z., Pan, Y., Yang, J., Yang, L., Lei, M., Shi, J., & Lu, J. (2016). Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations. Scientific Reports. https://doi.org/10.1038/srep21786
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