A comparative study of lattice dynamics of three- and two-dimensional MoS2

C. Ataca, Mehmet Topsakal, E. Aktürk, S. Ciraci

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Abstract

This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 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 MoS2 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 MoS2 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 MoS2 results in the softening of some of Raman active modes.

Original languageEnglish (US)
Pages (from-to)16354-16361
Number of pages8
JournalJournal of Physical Chemistry C
Volume115
Issue number33
DOIs
StatePublished - Aug 25 2011

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Lattice vibrations
Density functional theory
Permittivity
Infrared radiation
interlayers
softening
attraction
spacing
permittivity
density functional theory
curves
interactions

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A comparative study of lattice dynamics of three- and two-dimensional MoS2. / Ataca, C.; Topsakal, Mehmet; Aktürk, E.; Ciraci, S.

In: Journal of Physical Chemistry C, Vol. 115, No. 33, 25.08.2011, p. 16354-16361.

Research output: Contribution to journalArticle

Ataca, C, Topsakal, M, Aktürk, E & Ciraci, S 2011, 'A comparative study of lattice dynamics of three- and two-dimensional MoS2', Journal of Physical Chemistry C, vol. 115, no. 33, pp. 16354-16361. https://doi.org/10.1021/jp205116x
Ataca, C. ; Topsakal, Mehmet ; Aktürk, E. ; Ciraci, S. / A comparative study of lattice dynamics of three- and two-dimensional MoS2. In: Journal of Physical Chemistry C. 2011 ; Vol. 115, No. 33. pp. 16354-16361.
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