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Tunable Band Structures of Heterostructured Bilayers with Transition-Metal Dichalcogenide and MXene Monolayer
Abstract
Forming bilayer or multilayer heterostructures via interlayer van der Waals interactions is a superior preparation strategy for two-dimensional heterojunctions. In this work, by employing density functional theory computations, we investigated heterostructured bilayers of transition-metal dichalcogenides (TMDs) (including MoS 2, WS 2, MoSe 2, and WSe 2 ) and MXene (exemplified by Sc 2 CF 2 ) monolayer. All TMD and Sc 2 CF 2 materials are hexagonal with little mismatch. Compared with separate TMD and Sc 2 CF 2 monolayers, TMD–Sc 2 CF 2 bilayers can be tuned to indirect semiconductors with the band gaps of 0.13–1.18 eV; more importantly, they are type-II heterostructures with the valence band maximum and conduction band minimum located at Sc 2 CF 2 and TMDs, respectively. Stretching or compressing would reduce or enlarge the band gaps of the heterostructures, respectively. The tunable band structures make TMD–Sc 2 CF 2 bilayers pomising candidates for electronic device applications.
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Cited by
Jiang, X., Kuklin, A. V., Baev, A., Ge, Y., Ågren, H., Zhang, H., & Prasad, P. N. (2020) · Physics Reports · doi:10.1016/j.physrep.2019.12.006 · Cited by 914
Chandrasekaran, A., Mishra, A., & Singh, A. K. (2017) · Nano Letters · doi:10.1021/acs.nanolett.7b01035 · Cited by 292
Zhang, X., Zhao, X., Wu, D., Jing, Y., & Zhou, Z. (2015) · Nanoscale · doi:10.1039/c5nr04717j · Cited by 290
Self-citationSurface Terminations of MXene: Synthesis, Characterization, and Properties
Tang, M., Li, J., Wang, Y., Han, W., Xu, S., Lu, M., Zhang, W., & Li, H. (2022) · Symmetry · doi:10.3390/sym14112232 · Cited by 279
MXene‐Based Nonlinear Optical Information Converter for All‐Optical Modulator and Switcher
Wu, L., Jiang, X., Zhao, J., Liang, W., Li, Z., Huang, W., Lin, Z., Wang, Y., Zhang, F., Lu, S., et al. (2018) · Laser & Photonics Reviews · doi:10.1002/lpor.201800215 · Cited by 183
Metadata
- Authors
- Ma, Z., Hu, Z., Zhao, X., Tang, Q., Wu, D., Zhou, Z., & Zhang, L.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-03-04
- Volume
- 118
- Issue
- 10
- Pages
- 5593-5599
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2314689184
- Cited by
- 178
- References
- 0
- FWCI
- 7.74
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ma, Z., Hu, Z., Zhao, X., Tang, Q., Wu, D., Zhou, Z., & Zhang, L. (2014). Tunable Band Structures of Heterostructured Bilayers with Transition-Metal Dichalcogenide and MXene Monolayer. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp500861n
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