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Procedia Engineering 144 (2016) 682 – 688

12th International Conference on Vibration Problems, ICOVP 2015

Simulation of Longitudinal Mode of Vibration in Piezoelectric

Monolayer MoS2
Mandar Maitraa* and Harshal B. Nemadea
a
Indian Institute of Technology Guwahati, Gwahati,781039, India

Abstract

Monolayer molybdenum disulphide (MoS2) is one of the desired materials for the new age piezoelectric devices. The main
objective of the paper is to present the finite element (FE) simulation of piezoelectric monolayer MoS2 in COMSOL
Multiphysics software. A rectangular MoS2 sheet is simulated in fixed-fixed end and free-free end configuration. The eigenmode
analysis is done and the eigen frequency is calculated. Due to the presence of one molecular layer and piezoelectric matrix the
vibration should be in longitudinal mode. The longitudinal acoustic velocity is also calculated from the simulation and is verified
analytically.
© 2016
© 2016TheTheAuthors.
Authors. Published
Published by Elsevier
by Elsevier Ltd. Ltd.
This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).
Peer-review under responsibility of the organizing committee of ICOVP 2015.
Peer-review under responsibility of the organizing committee of ICOVP 2015
Keywords: MoS2 sheet; monolayer; NEMS; FE simulation

1. Introduction

From the time of its discovery, piezoelectricity is one of the most applied theories in the development of actuators
and sensors [1]. With the emergence of microelectromechanical systems (MEMS) and nanoelectromechanical
systems (NEMS), demand for suitable piezoelectric materials was felt. It motivated new theoretical and experimental
research on piezoelectric materials in nanometer range like nanotubes, nanowires and single molecules [2-4]. After
the discovery of graphene, the development of nanostructures of single molecular layer became the new path of
research in the area of nanotechnology. Mainly the absence of bandgap in graphene prompted the development of

* Corresponding author. Tel.: +917896793298.

E-mail address: mandar@iitg.ernet.in

1877-7058 © 2016 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license
(http://creativecommons.org/licenses/by-nc-nd/4.0/).
Peer-review under responsibility of the organizing committee of ICOVP 2015
doi:10.1016/j.proeng.2016.05.066
 Mandar Maitra and Harshal B. Nemade / Procedia Engineering 144 (2016) 682 – 688 683

Armchair
a b
Mo
M

y z

x x

Fig. 1. (a) Top view of hexagonal crystal structure of MoS2 showing two different edge configurations; (b) Side view of MoS 2 monolayer
showing lack of inversion center.

monolayer molybdenum disulfide (MoS2) as a new two-dimensional semiconductor having direct bandgap property.
MoS2 for the last couple of years has been reported as a promising candidate in low dimensional electronics [5]. Due
to its excellent mechanical properties like high in-plane stiffness and ability of withstanding large strains, monolayer
MoS2 has applications in MEMS and NEMS fields. It has been reported in the development of sensors [6],
resonators [7], and dc contact switches [8].
MoS2 belongs to the family of transition metal dichalcogenide (TMDC) with other materials like BN, MoSe 2,
MoTe2, and WS2. These TMDC materials are centrosymmetric in bulk form shown in Fig. 1(a) but in monolayer
form they become noncentrosymmetric because of the absence of inversion center. Theoretically it has been
predicted earlier [9] that TMDC materials will exhibit piezoelectricity in monolayer form of having no inversion
center as shown in Fig. 1(b). Thus these monolayer materials including MoS2 show possible applications in the field
of two dimensional piezoelectric materials. It is found that monolayer MoS 2 has piezoelectric coefficient d11 = 3.73
pm/V which is greater than GaN (d33 = 3.1 pm/V) [9]. Fig. 2 represents the comparison of the piezoelectric
coefficients of monolayer MoS2 and different piezoelectric bulk materials. Though some bulk materials have greater
piezoelectricity than MoS2, the single layer MoS2 has unique advantages of lightweight, high stiffness, and high
surface to volume ratio. Therefore greater sensitivity and compact size can be realized when MoS 2 monolayer is
used as a piezoelectric device.

10
dij (pm/V)

ZnO LiNbO3 AlN MoS2 GaN

Fig. 2. Comparison between piezoelectric coefficients of monolayer MoS2 and different piezoelectric bulk materials [9].
684 Mandar Maitra and Harshal B. Nemade / Procedia Engineering 144 (2016) 682 – 688

a Mo b
S

y Alternating Electric Field

x P

Fig. 3. (a) Direction of piezoelectric polarization of MoS2 sheet with two electrodes placed on zigzag edges; (b) With an external alternating
electric field pointing from S-site to Mo-site the unit cell is elongated and compressed periodically [11].

Piezoelectricity in MoS2 is experimentally verified with the demonstration of MoS 2 in an energy harvesting
device [10]. It has been found that piezoelectric property of this material is observed for odd number of layers. The
piezoelectricity vanishes when there are even number of layers and the value of piezoelectric coefficient decreases
with the increase in the number of layers, almost null for more than five layers. For the bulk MoS 2 piezoelectricity
totally vanishes.
The next section describes the mechanism of piezoelectric vibration of monolayer MoS 2. The direct piezoelectric
effect of MoS2 have been reported [10-11], where piezoelectric vibration of MoS2 using its converse piezoelectric
effect is not yet reported.

2. Piezoelectric vibration of monolayer MoS2

A monolayer material is considered under the category of two dimensional structure. Hence the vertical ‘z’
component of any parameter will be negligible in the monolayer material. Monolayer MoS2 belongs to the D3h
(6̅m2) point group [9]. Thus the piezoelectric coefficient matrix for the D3h point group [14] is shown below.

ª d11 d11 0 0 0 0 º
dij «0 0 0 0 0 2d11 »» (1)
«
«¬ 0 0 0 0 0 0 »¼
&
ªe11 e11 0 0 0 0 º
eij «0 0 0 0 0 e11 »» (2)
«
¬« 0 0 0 0 0 0 ¼»
In case of D3h, only one d or one e coefficient is needed and according to the matrix arrangement any component
in vertical ‘z’ direction is absent in the matrix. In the Fig. 3(a) the polarization direction of a MoS2 sheet is shown.
Any unidirectional strain will result in-plane polarization in monolayer MoS2. The contribution of bending
deformation to the strain energy density is negligible compared to that of in-plane deformation, thus the deformation
of any two dimensional, monolayer material becomes fully in-plane [12]. The monolayer MoS2 has one atomic layer
of Mo between two identical S layers, packed in a hexagonal lattice. The rhombic prismatic unit cell of MoS 2
consists of one Mo atoms on the right side and two S atoms on the left, such that an external electric field applied to
the MoS2 lattice can deform the unit cell by straining the Mo-S bond and cause internal piezoelectric stress as shown
in Fig. 3(b). If the field is in opposite direction then the unit cell will be compressed in ‘x’ direction and elongated in
‘y’ direction. By the application of an alternating electric field the unit cell will have periodic elongation and
compression. As the external electric field elongates the unit cell in ‘xy’ plane, the in-plane stress is generated.
Hence if an alternating electric field is applied on the monolayer, the stress will be in ‘x’ and ‘y’ directions and it
will generate in-plane oscillation. This predicts that an external alternating electric field in ‘xy’ plane on monolayer
 Mandar Maitra and Harshal B. Nemade / Procedia Engineering 144 (2016) 682 – 688 685

MoS2 will generate longitudinal vibration. There will be maximum vibration at a particular frequency which is the
resonance frequency of the monolayer. This longitudinal vibration causes a longitudinal wave propagation. So for
the monolayer the frequency which produces maximum longitudinal vibration is the resonance frequency. The next
section will describe the finite element (FE) simulation of the longitudinal vibration of piezoelectric monolayer
MoS2.

3. FE simulation of vibration of MoS2

The FE simulation for the longitudinal vibration of piezoelectric monolayer MoS 2 is done using the software
COMSOL Multiphysics by considering a rectangular MoS 2 sheet in nanometer range. The two types of boundary
conditions are considered: fixed-fixed and free-free. The eigenmode analysis is done to get the frequency of
longitudinal oscillation for various lengths of the MoS2 sheet. The parameters used in the simulation are listed in
Table 1.

Table 1. Parameters used for FE simulation.

Parameters Description
Geometry Beam
Material MoS2
Material type Piezoelectric
Piezoelectric coefficient (d11) 3.73 pm/V
Material density 5060 kg/m3
Material thickness 0.65 nm (monolayer thickness) [5]

3.1. Simulation for fixed-fixed boundary condition

In this configuration, both sides along ‘x’ axis (Fig. 2) of MoS2 sheet are fixed. In this boundary condition the
displacements at the two ends and their slopes are zero. For a beam with fixed-fixed condition w(x,t)=0 and
θ=∂w/∂x=0, where w(x,t) is the displacement of beam, x is the distance along beam length and θ is the slope of the
displacement of beam.
Fig. 4 represents the first two modes of the longitudinal vibration of fixed-fixed MoS2 sheet. The MoS2 sheets of
different lengths are simulated for the required longitudinal vibrations and the corresponding resonance frequencies
are listed in Table 2.
As observed from Fig. 4 there are null displacements at the both ends as the MoS 2 sheets are in fixed-fixed
boundary condition. From the fundamental frequency and the length of the sheet, the longitudinal acoustic wave
velocity can be calculated. For the fundamental mode, the wavelength is twice the distance between two fixed points
i.e. 100 nm in this case.

a b

Fig. 4. Longitudinal modes of vibration in a MoS2 sheet of 50 nm length under fixed-fixed boundary condition (a) Fundamental mode; (b) Second
harmonic mode.
686 Mandar Maitra and Harshal B. Nemade / Procedia Engineering 144 (2016) 682 – 688

a b

Fig. 5. Longitudinal modes of vibration in a MoS2 sheet of 50 nm length under free-free boundary condition (a) Fundamental mode; (b) Second
harmonic mode.

Velocity is related to frequency (f ) and wavelength ( λ) as

v fO (3)
The velocity calculated from the resonance frequency for various lengths enlisted in Table 2 using equation (3)
are very close and the average velocity is 6398 m/s. The difference in the values might be because of the selection of
elasticity matrix. For MoS2 elasticity matrix has been calculated using different methods [15]. It is also shown that
when the length of the sheet is increased the frequency will be reduced linearly following the relation. In case of
piezoelectric vibration the fundamental is considered as the resonance frequency of that vibration. Thus the
maximum displacement will be obtained in that vibration. The next section will describe the longitudinal vibration
for free-free boundary condition.

3.2. Simulation for free-free boundary condition

In this configuration MoS2 sheet is simulated with both sides kept free. For such a boundary condition the stress
at the ends must be zero. Since stress is linearly proportional to strain, the stress at the ends must also be null.
Suppose the displacement at either end of a beam of length l is u. As the ends are free, antinodes are formed at the
ends and they cannot transmit a shear force or bending moment.
Hence the strain ∂u/∂x at the ends
§ wu · § wu ·
¨ ¸ ¨ ¸ 0 (4)
© wx ¹ x 0 © wx ¹ x l
Thus from equation (4), u is maximum at the two ends. In Fig. 5 the first two modes of the longitudinal vibration
of free-free MoS2 sheet of 50 nm length are represented. The fundamental frequencies obtained using eigenmode
analysis for various lengths are given in Table 2. The velocities calculated in the three cases are very close and the
average velocity is 6389 m/s.
The next section will calculate the longitudinal wave velocity and the frequency of vibration analytically.

Table 2. The resonance frequency obtained for different lengths of MoS 2 sheet.
Fixed-fixed Free-free
Width Length Wavelength
(nm) (nm) (nm) Frequency Velocity Frequency Velocity
(Hz) (m/s) (Hz) (m/s)
50 100 6.40 X 1010 6402.278 6.39 X 1010 6386.394
10
10 100 200 3.19 X 10 6397.514 3.19 X 1010 6389.880
10 10
200 400 1.59 X 10 6394.508 1.59 X 10 6390.736
 Mandar Maitra and Harshal B. Nemade / Procedia Engineering 144 (2016) 682 – 688 687

4. Analytical calculations

Monolayer MoS2 belongs to D3h (6̅m2) point group, thus the value of its elastic coefficients can be obtained from
its stiffness matrix. For the longitudinal vibration, the velocity of the propagating wave [14] in the material is
C11
v (5)
U
where C11 is the elastic stiffness constant

ρ is the density

Taking C11 = 211.22 GPa from the stiffness matrix for MoS 2 reported in [15] and the value of ρ from Table 1, the
velocity of longitudinal wave obtained is using the equation (5) is 6.46 X 103 m/s, which is almost equal to the
obtained value via simulation in the previous section.

The frequency of longitudinal vibration of a beam of length l is given by

n C11
fn (6)
2l U
where n represents the order of the mode.

Using the equation (6) the frequency of fundamental mode of a MoS 2 sheet of length 50 nm will be 6.46 X 10 10
Hz which also gives a good verification of the simulated value of the fundamental frequency.

5. Discussion

From the results obtained from FE simulation and analytical calculation following observations are noted. The
values of longitudinal velocity of MoS2 calculated under various sizes and boundary conditions are close. The
simulated values are verified with velocity calculated using analytical formulas for longitudinal vibration. Kaasbjerg
et al. [13] reported the value 6.7 X 103 m/s for the longitudinal velocity in MoS2 using first principles calculations.
The in-plane vibration of monolayer MoS2 can be useful in the applications in nanoelectromechanical systems like
ultra-sensitive biosensors and nano level energy harvesters.

6. Conclusions

The paper has presented FE simulation for the piezoelectric vibration of monolayer MoS 2 and calculated the
longitudinal velocity from the eigenmode frequency under free-free and fixed-fixed boundary conditions for various
lengths. The resonance frequency for the longitudinal vibration is obtained by eigenmode analysis using COMSOL
Multiphysics. The velocity calculated using the analytical expression for longitudinal mode is very close to the
average value obtained in FE simulations.

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