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The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory
Abstract
Molybdenite (MoS2) undergoes a transition from an indirect to direct gap semiconductor exhibiting strong photoluminescence when confined in a 2D monolayer. We investigate the effect of interlayer interactions on the band structure and density of states using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof. We show that for the bulk and monolayer systems, our short-range screened hybrid functional produces band gaps in good agreement with experiment. Our functional includes only interlayer interactions of non-van der Waals origin, predicts properties consistent with recent experiments, and provides predictions for few-layered systems.
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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
Krishnan, R., Binkley, J. S., Seeger, R., & Pople, J. A. (1980) · The Journal of Chemical Physics · doi:10.1063/1.438955 · Cited by 17,772
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Metadata
- Authors
- Ellis, J. K., Lucero, M. J., & Scuseria, G. E.
- Venue
- Applied Physics Letters
- Publisher
- AIP Publishing
- Published
- 2011-12-26
- Volume
- 99
- Issue
- 26
- ISSN
- 0003-6951 (ISSN-L)
- 1077-3118
- OpenAlex
- W2027226851
- Cited by
- 601
- References
- 1
- FWCI
- 12.08
- Type
- journal article
- Language
- en
- Open access
- closed
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- Ellis, J. K., Lucero, M. J., & Scuseria, G. E. (2011). The indirect to direct band gap transition in multilayered MoS2 as predicted by screened hybrid density functional theory. Applied Physics Letters. https://doi.org/10.1063/1.3672219
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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