Raman Spectroscopy of Janus MoSSe Monolayer Polymorph Modifications Using Density Functional Theory
Aleksandr S Oreshonkov1,2,3, Ekaterina V Sukhanova1, Zakhar I Popov1
1Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia.
Materials (Basel, Switzerland)
|June 10, 2022
Summary
Janus transition metal dichalcogenides (TMDs) exhibit unique properties due to broken symmetry. This study presents theoretical Raman spectra for MoSSe polymorphs, aiding experimental analysis and material quality control.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Two-dimensional (2D) transition metal dichalcogenides (TMDs) with Janus structures offer unique properties by breaking vertical mirror symmetry.
- These properties are advantageous for applications in piezoelectricity and photocatalysis.
- Raman spectroscopy is a key technique for structural investigations of 2D materials.
Purpose of the Study:
- To theoretically simulate and characterize the Raman spectra of various MoSSe monolayer polymorphs.
- To provide a theoretical basis for interpreting experimental Raman spectroscopy data of MoSSe.
- To facilitate accurate studies of MoSSe polymorphs and control of synthesized material quality.
Main Methods:
- Density Functional Theory (DFT) calculations were employed to simulate Raman spectra.
- Lattice dynamics and partial phonon density of states were analyzed to interpret spectral profiles.
- Simulated Raman spectrum for 1H-MoSSe and predicted spectra for 1T, 1T', and 1H' polymorphs were generated.
Main Results:
- Detailed characterization of the simulated Raman spectrum for 1H-MoSSe.
- Prediction of Raman spectra for 1T, 1T', and 1H' polymorphs of MoSSe monolayers.
- Interpretation of spectral profiles based on lattice dynamics and phonon density of states.
Conclusions:
- The theoretical Raman spectra provide a valuable tool for identifying and distinguishing between different MoSSe polymorphs.
- This work enables accurate structural studies of MoSSe, including quality control and characterization of mixed-polymorph samples.
- The findings support the advancement of Janus TMD research and applications.
More Related Videos
Related Concept Videos
01:20Raman Spectroscopy: Overview
633
The underlying principle of Raman spectroscopy is based on the interaction between light and matter, specifically molecules' inelastic scattering of photons. When a monochromatic beam of light, typically from a laser source, interacts with a sample, most scattered light has the same frequency as the incident light. This is known as Rayleigh scattering.
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
However, a small fraction of the scattered light exhibits a frequency shift due to the exchange of energy between the incident photons and...
633
01:26Raman Spectroscopy Instrumentation: Overview
545
A conventional Raman spectrophotometer includes a laser source, a sample holding system, a wavelength selector, and a detector.
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
The monochromatic laser source, typically using visible or near-infrared radiation, generates a highly focused beam of light. This light interacts with the molecules of the sample, scattering some of the light. Liquid and gaseous samples are usually tested in ordinary glass capillaries, while solids can be analyzed as powders packed in capillaries or as potassium...
545
01:16IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
1.7K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
According to Hooke's law, the vibrational frequency is directly proportional to...
1.7K
01:16UV–Vis Spectroscopy: Molecular Electronic Transitions
1.9K
In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
1.9K
01:15¹H NMR of Conformationally Flexible Molecules: Variable-Temperature NMR
1.2K
The axial and equatorial protons in cyclohexane can be distinguished by performing a variable-temperature NMR experiment. In this process, except for one proton, the remaining eleven protons are replaced by deuterium. The deuterium substitution avoids the possible peak splitting caused by the spin-spin coupling between the adjacent protons. The remaining proton flips between the axial and equatorial positions.
1.2K
02:36Molecular Geometry and Dipole Moments
14.6K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
14.6K