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Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides
Open accessAbstract
Using first-principles calculations we show that the band gap of bilayer sheets of semiconducting transition-metal dichalcogenides (TMDs) can be reduced smoothly by applying vertical compressive pressure. These materials undergo a universal reversible semiconductor-to-metal (S-M) transition at a critical pressure. The S-M transition is attributed to lifting of the degeneracy of the bands at the Fermi level caused by interlayer interactions via charge transfer from the metal to the chalcogen. The S-M transition can be reproduced even after incorporating the band gap corrections using hybrid functionals and the GW method. The ability to tune the band gap of TMDs in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of applications.
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Cites
Self-interaction correction to density-functional approximations for many-electron systems
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Two-dimensional atomic crystals
Novoselov, K. S., Jiang, D., Schedin, F., Booth, T. J., Khotkevich, V. V., Morozov, S. V., & Geim, A. K. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0502848102 · Cited by 11,788
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
Biased Bilayer Graphene: Semiconductor with a Gap Tunable by the Electric Field Effect
Castro, E. V., Novoselov, K. S., Morozov, S. V., Peres, N. M. R., dos Santos, J. M. B. L., Nilsson, J., Guinea, F., Geim, A. K., & Neto, A. H. C. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.216802 · Cited by 2,033
Asymmetry gap in the electronic band structure of bilayer graphene
McCann, E. (2006) · Physical Review B · doi:10.1103/physrevb.74.161403 · Cited by 1,275
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Cited by
Liu, G.-B., Xiao, D., Yao, Y., Xu, X., & Yao, W. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00301b · Cited by 698
Phosphorene Nanoribbons, Phosphorus Nanotubes, and van der Waals Multilayers
Guo, H., Lu, N., Dai, J., Wu, X., & Zeng, X. C. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp505257g · Cited by 615
Pressure-Induced Metallization of Molybdenum Disulfide
Chi, Z.-H., Zhao, X.-M., Zhang, H., Goncharov, A. F., Lobanov, S. S., Kagayama, T., Sakata, M., & Chen, X.-J. (2014) · Physical Review Letters · doi:10.1103/physrevlett.113.036802 · Cited by 309
Yu, H., Wang, Y., Tong, Q., Xu, X., & Yao, W. (2015) · Physical Review Letters · doi:10.1103/physrevlett.115.187002 · Cited by 256
Metadata
- Authors
- Bhattacharyya, S., & Singh, A. K.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2012-08-24
- Volume
- 86
- Issue
- 7
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2014987464
- Cited by
- 333
- References
- 6
- FWCI
- 11.29
- Type
- journal article
- Language
- en
- Open access
- green
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