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A generic tight-binding model for monolayer, bilayer and bulk MoS2
Open accessAbstract
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel material in field-effect transistors. In this work we determine the electronic structures of MoS2 with the highly accurate screened hybrid functional within the density functional theory (DFT) including the spin-orbit coupling. Using the DFT electronic structures as target, we have developed a single generic tight-binding (TB) model that accurately produces the electronic structures for three different forms of MoS2 - bulk, bilayer and monolayer. Our TB model is based on the Slater-Koster method with non-orthogonal sp3d5 orbitals, nearest-neighbor interactions and spin-orbit coupling. The TB model is useful for atomistic modeling of quantum transport in MoS2 based electronic devices.
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Cited by
Few-Layer MoS2: A Promising Layered Semiconductor
Ganatra, R., & Zhang, Q. (2014) · ACS Nano · doi:10.1021/nn405938z · Cited by 1,422
k · p theory for two-dimensional transition metal dichalcogenide semiconductors
Kormányos, A., Burkard, G., Gmitra, M., Fabian, J., Zólyomi, V., Drummond, N. D., & Fal’ko, V. (2015) · 2D Materials · doi:10.1088/2053-1583/2/2/022001 · Cited by 1,076
Liu, G.-B., Xiao, D., Yao, Y., Xu, X., & Yao, W. (2015) · Chemical Society Reviews · doi:10.1039/c4cs00301b · Cited by 698
Tight-binding model and direct-gap/indirect-gap transition in single-layer and multilayer MoS2
Cappelluti, E., Roldán, R., Silva-Guillén, J. A., Ordejón, P., & Guinea, F. (2013) · Physical Review B · doi:10.1103/physrevb.88.075409 · Cited by 431
Gate-induced superconductivity in atomically thin MoS2 crystals
Costanzo, D., Jo, S., Berger, H., & Morpurgo, A. F. (2016) · Nature Nanotechnology · doi:10.1038/nnano.2015.314 · Cited by 391
Metadata
- Authors
- Zahid, F., Liu, L., Zhu, Y., Wang, J., & Guo, H.
- Venue
- AIP Advances
- Publisher
- AIP Publishing
- Published
- 2013-05-01
- Volume
- 3
- Issue
- 5
- ISSN
- 2158-3226 (ISSN-L)
- OpenAlex
- W2001787394
- Cited by
- 213
- References
- 0
- FWCI
- 9.62
- Type
- journal article
- Language
- en
- Open access
- gold
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- Zahid, F., Liu, L., Zhu, Y., Wang, J., & Guo, H. (2013). A generic tight-binding model for monolayer, bilayer and bulk MoS2. AIP Advances. https://doi.org/10.1063/1.4804936
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