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Optical Absorption of Armchair MoS2 Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension

Title
Optical Absorption of Armchair MoS2 Nanoribbons: Enhanced Correlation Effects in the Reduced Dimension
Authors
Kim, J[Kim, Jongmin]Yun, WS[Yun, Won Seok]Lee, JD[Lee, J. D.]
DGIST Authors
Kim, J[Kim, Jongmin]; Yun, WS[Yun, Won Seok]; Lee, JD[Lee, J. D.]
Issue Date
2015-06-18
Citation
Journal of Physical Chemistry C, 119(24), 13901-13906
Type
Article
Article Type
Article
Keywords
Approximation AlgorithmsBethe-Salpeter EquationBinding EnergyCalculationsCorrelation DetectorsCorrelation EffectElectromagnetic Wave AbsorptionExcitonsFirst-Principles CalculationLight AbsorptionMolybdenum CompoundsNanoribbonsOptical CorrelationOptical MaterialsPerturbation TechniquesPerturbation TheoryQuasi ParticlesRandom Phase ApproximationsReduced-DimensionalSingle LayerUnmanned Aerial Vehicles (UAV)Wave Functions
ISSN
1932-7447
Abstract
We carry out first-principles calculations of the quasi-particle band structure and optical absorption spectra of H-passivated armchair MoS2 nanoribbons (AMoS2NRs) by employing the approach combining the Green's function perturbation theory (GW) and the Bethe-Salpeter equation (BSE), i.e., GW+BSE. Optical absorption spectra of AMoS2NRs show the exciton multibands (their binding energies are close to or less than 1 eV) which are much stronger than a single layer of MoS2. However, they are absent in the spectra by the approach of GW and the random phase approximation (RPA), i.e., GW+RPA. This signifies that the excitonic correlation effects are strongly enhanced in the reduced dimensional structure of MoS2. We also calculate the exciton wave functions for the few lowest energy excitons, which are found to have non-Frenkel character. © 2015 American Chemical Society.
URI
http://hdl.handle.net/20.500.11750/2889
DOI
10.1021/acs.jpcc.5b02232
Publisher
American Chemical Society
Files:
There are no files associated with this item.
Collection:
Emerging Materials ScienceLight and Matter Theory Laboratory1. Journal Articles


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