DOI: 10.1063/1.4804936. A generic tight-binding model for monolayer, bilayer and bulk MoS2

A generic tight-binding model for monolayer, bilayer and bulk MoS2

10.1063/1.4804936

Crossref journal-article

AIP Publishing

AIP Advances (317)

Abstract

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.

Bibliography

Zahid, F., Liu, L., Zhu, Y., Wang, J., & Guo, H. (2013). A generic tight-binding model for monolayer, bilayer and bulk MoS2. AIP Advances, 3(5).

Authors 5

Ferdows Zahid (first)
Lei Liu (additional)
Yu Zhu (additional)
Jian Wang (additional)
Hong Guo (additional)

References 29 Referenced 185

10.1103/PhysRevLett.105.136805 / Phys. Rev. Lett. (2010)
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10.1021/nl2018178 / Nano Lett. (2011)
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10.1103/PhysRevB.80.155430 / Phys. Rev. B (2009)
{'year': '2012', 'key': '2023061621122732800_c10', 'first-page': '183'} (2012)
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10.1103/PhysRevB.47.558 / Phys. Rev. B (1993)
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10.1103/PhysRevB.84.153402 / Phys. Rev. B (2011)
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{'key': '2023061621122732800_c23'}
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Dates

Type	When
Created	12 years, 3 months ago (May 8, 2013, 6:43 p.m.)
Deposited	2 months, 2 weeks ago (June 3, 2025, 2:21 p.m.)
Indexed	2 weeks, 3 days ago (Aug. 6, 2025, 9:58 a.m.)
Issued	12 years, 3 months ago (May 1, 2013)
Published	12 years, 3 months ago (May 1, 2013)
Published Online	12 years, 3 months ago (May 8, 2013)
Published Print	12 years, 3 months ago (May 1, 2013)

Funders 0

None

BibTeX

@article{Zahid_2013, title={A generic tight-binding model for monolayer, bilayer and bulk MoS2}, volume={3}, ISSN={2158-3226}, url={http://dx.doi.org/10.1063/1.4804936}, DOI={10.1063/1.4804936}, number={5}, journal={AIP Advances}, publisher={AIP Publishing}, author={Zahid, Ferdows and Liu, Lei and Zhu, Yu and Wang, Jian and Guo, Hong}, year={2013}, month=may }

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