Phonon dispersion in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>

Tornatzky, Hans; Gillen, Roland; Uchiyama, Hiroshi; Maultzsch, Janina

doi:10.1103/physrevb.99.144309

Cited by 66 publications

(45 citation statements)

References 50 publications

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“…With both DFT and EP, phonon spectra were assessed by using the PHONOPY code 39 within the method of finite displacements. Our results match well with the previous DFT calculations and also with experiments 40,41 .…”

Section: Density Functional Theory Calculationssupporting

confidence: 93%

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

et al. 2020

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Successful application of two-dimensional transition metal dichalcogenides in optoelectronic, catalytic, or sensing devices heavily relies on the materials' quality, that is, the thickness uniformity, presence of grain boundaries, and the types and concentrations of point defects. Raman spectroscopy is a powerful and nondestructive tool to probe these factors but the interpretation of the spectra, especially the separation of different contributions, is not straightforward. Comparison to simulated spectra is beneficial, but for defective systems first-principles simulations are often computationally too expensive due to the large sizes of the systems involved. Here, we present a combined first-principles and empirical potential method for simulating Raman spectra of defective materials and apply it to monolayer MoS 2 with random distributions of Mo and S vacancies. We study to what extent the types of vacancies can be distinguished and provide insight into the origin of different evolutions of Raman spectra upon increasing defect concentration. We apply to our simulated spectra the phonon confinement model used in previous experiments to assess defect concentrations, and show that the simplest form of the model is insufficient to fully capture peak shapes, but a good match is obtained when the type of phonon confinement and the full phonon dispersion relation are accounted for.

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Section: Density Functional Theory Calculationssupporting

confidence: 93%

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

et al. 2020

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“…Experimental data for single-layer molybdenum disulphide are very scarce and concern only Γ point in 1H-MoS 2 phase, see [58]. When we compare the results obtained here with those calculated by other authors, we see agreement typical for different DFT calculations, see [31,[59][60][61][62].…”

Section: Phonon Spectrasupporting

confidence: 77%

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

Maździarz¹

2021

Materials

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An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 1H, 1T and 1T’ single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP and ReaxFF interatomic potentials. Quantitative systematic comparison and discussion of the results obtained are reported.

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“…Phonon scattering due to point defects, such as isotopic variation, is negligible for the frequency range considered here, particularly around RT. This method has been found to give good agreement with measured data in a wide range of bulk materials for phonon dispersions 68 – 70 and for thermal conductivities 67 , 71 , 72 , where the latter are governed by phonon scattering. Details are given in the Supplementary Notes 7 , 8 .…”

Section: Methodsmentioning

confidence: 53%

Acoustic cavities in 2D heterostructures

et al. 2021

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Two-dimensional (2D) materials offer unique opportunities in engineering the ultrafast spatiotemporal response of composite nanomechanical structures. In this work, we report on high frequency, high quality factor (Q) 2D acoustic cavities operating in the 50–600 GHz frequency (f) range with f × Q up to 1 × 1014. Monolayer steps and material interfaces expand cavity functionality, as demonstrated by building adjacent cavities that are isolated or strongly-coupled, as well as a frequency comb generator in MoS2/h-BN systems. Energy dissipation measurements in 2D cavities are compared with attenuation derived from phonon-phonon scattering rates calculated using a fully microscopic ab initio approach. Phonon lifetime calculations extended to low frequencies (<1 THz) and combined with sound propagation analysis in ultrathin plates provide a framework for designing acoustic cavities that approach their fundamental performance limit. These results provide a pathway for developing platforms employing phonon-based signal processing and for exploring the quantum nature of phonons.

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Phonon dispersion inMoS2

Cited by 66 publications

References 50 publications

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

Simulating Raman spectra by combining first-principles and empirical potential approaches with application to defective MoS2

Transferability of Molecular Potentials for 2D Molybdenum Disulphide

Acoustic cavities in 2D heterostructures

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