Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

Oreshonkov, Aleksandr S.; Sukhanova, Ekaterina V.; Попов, Захар И.

doi:10.3390/ma15113988

Cited by 13 publications

(4 citation statements)

References 45 publications

(51 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For example, the vibrational mode with the highest wavenumber value (404 cm −1 ) involves only half of the sulfur ions on each monolayer surface and, at the same time, the sulfur ions remain motionless on the opposite surface (see Figure S6a ). Such behavior is similar to the MoSSe Janus monolayers [ 85 ]. In this case, the vibration of only one side of the monolayer does not manifest itself as a strong, medium, or even weak Raman band.…”

Section: Resultssupporting

confidence: 64%

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

et al. 2023

Self Cite

View full text Add to dashboard Cite

Chevrel non-van der Waals crystals are promising candidates for the fabrication of novel 2D materials due to their versatile crystal structure formed by covalently bonded (Mo6X8) clusters (X–chalcogen atom). Here, we present a comprehensive theoretical study of the stability and properties of Mo-based Janus 2D structures with Chevrel structures consisting of chalcogen and halogen atoms via density functional theory calculations. Based on the analysis performed, we determined that the S2Mo3I2 monolayer is the most promising structure for overall photocatalytic water-splitting application due to its appropriate band alignment and its ability to absorb visible light. The modulated Raman spectra for the representative structures can serve as a blueprint for future experimental verification of the proposed structures.

show abstract

Section: Resultssupporting

confidence: 64%

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

“…In this context, simulated IR and Raman spectra based on density functional theory (DFT) calculations can be helpful in understanding the vibrational properties of Li 2 MnO 3 . In fact, DFT-based theoretical studies have shown excellent agreement with experimental IR and/or Raman spectra of organic compounds [28], crystalline [29], and 2D materials [30].…”

Section: Introductionmentioning

confidence: 77%

Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations

et al. 2022

View full text Add to dashboard Cite

The layer-structured monoclinic Li2MnO3 is a key material, mainly due to its role in Li-ion batteries and as a precursor for adsorbent used in lithium recovery from aqueous solutions. In the present work, we used first-principles calculations based on density functional theory (DFT) to study the crystal structure, optical phonon frequencies, infra-red (IR), and Raman active modes and compared the results with experimental data. First, Li2MnO3 powder was synthesized by the hydrothermal method and successively characterized by XRD, TEM, FTIR, and Raman spectroscopy. Secondly, by using Local Density Approximation (LDA), we carried out a DFT study of the crystal structure and electronic properties of Li2MnO3. Finally, we calculated the vibrational properties using Density Functional Perturbation Theory (DFPT). Our results show that simulated IR and Raman spectra agree well with the observed phonon structure. Additionally, the IR and Raman theoretical spectra show similar features compared to the experimental ones. This research is useful in investigations involving the physicochemical characterization of Li2MnO3 material.

show abstract

“…TMDs with unlike chalcogen atoms (results in symmetry breaking) have been reported to improve/change the optical, electrical, and physicochemical characteristics in contrast to their pristine analogues. − The presence of different chalcogen atoms in layered dichalcogenides also leads to inherent strain, , emanating from the difference in size of the chalcogen atoms giving rise to slightly bent layers . Improvement in the electrocatalytic performance, , photocatalytic water-splitting, and energy storage devices has been reported in the case of strained asymmetric TMDs (MoSSe) on account of high concentration of the active (edge) sites, , as well as enhancement in the electronic conductivity as compared to that of pristine sulfides and selenides.…”

Section: Introductionmentioning

confidence: 99%

“…Generally, CM depends on the extent of induced polarization as well as on the extent of charge transfer between the substrate and the analyte. The magnitude of charge transfer depends on band alignment between the substrate and the analyte with available DOS on the substrate near the Fermi level. ,, MoSSe has been theoretically predicted to possess out-of-plane dipoles due to a difference in the size of S and Se. , This inherent polarization, as well as a high number of active sites and high electronic conductivity of 1T MoSSe over its homologues (MoS 2 /MoSe 2 ), may result in the improvement of charge-transfer characteristics together with polarization of the analytes, leading to an increase in the analyte cross-section for the enhancement in the Raman signal. Based on the above discussion, MoSSe (2H/1T) has been synthesized and investigated as SERS substrates and its characteristics compared with its pristine analogues (MoS 2 /MoSe 2 ).…”

Section: Introductionmentioning

confidence: 99%

Surface-Enhanced Raman Spectroscopy (SERS) Chemical Enhancement in the Vibronically Coupled Langmuir Layer of Mixed Dichalcogenide 1T-MoSSe with Adsorbed R6G

Rani

Patel

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

Transition-metal dichalcogenides based on different chalcogen atoms give origins to many new phenomena due to symmetry breaking and exhibit better physicochemical characteristics than pristine dichalcogenides. In this work, the formation of a perfectly tiled uniform monolayer of MoSSe using the Langmuir− Blodgett (LB) technique under ambient conditions is demonstrated. The aligned monolayer of the 1T phase depicts a film thickness of 1.2−2.4 nm corresponding to a single to a bilayer of MoSSe. The LB-prepared substrates are subsequently used for Raman sensing of R6G. The presence of MoSSe quenches the fluorescence of the R6G. Regarding surface-enhanced Raman spectroscopy sensitivity, 1T MoSSe could sense R6G up to picomolar concentrations with an enhancement factor of ∼6 × 10 6 . This is 3 to 4 orders higher than the corresponding sulfide or the selenide analogues (1T MoS 2 and 1T MoSe 2 ). This increased sensitivity of 1T MoSSe is attributed to a large number of active sites with intrinsic dipole moment and high electronic conductivity, which leads to strong substrate-analyte vibronic coupling. Absorption and Raman spectroscopy confirms the static coupling between the substrates and R6G molecules. First principle density functional theory calculations reveal high density of states near the Fermi level in the case of distorted 1T MoSSe as compared to the pristine sulfide or selenide with less energy difference between the highest occupied molecular orbital of R6G and the Fermi level of 1T MoSSe. This might result in a facile charge transfer during the photoinduced charge transfer-driven chemical mechanism leading to a strong coupling of the metal−analyte complex, thus resulting in significant Raman enhancement.

show abstract

Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory

Cited by 13 publications

References 45 publications

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

Phonon Structure, Infra-Red and Raman Spectra of Li2MnO3 by First-Principles Calculations

Surface-Enhanced Raman Spectroscopy (SERS) Chemical Enhancement in the Vibronically Coupled Langmuir Layer of Mixed Dichalcogenide 1T-MoSSe with Adsorbed R6G

Contact Info

Product

Resources

About