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A Comparative Study of Lattice Dynamics of Three- and Two-Dimensional MoS2
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This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS 2 and two-dimensional single layer MoS 2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS 2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS 2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS 2 results in the softening of some of Raman active modes.
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Metadata
- Authors
- Ataca, C., Topsakal, M., Aktürk, E., & Ciraci, S.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-08-25
- Volume
- 115
- Issue
- 33
- Pages
- 16354-16361
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2047644073
- Cited by
- 353
- References
- 64
- FWCI
- 10.84
- Type
- journal article
- Language
- en
- Open access
- green
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