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 Eng. Res. Express 3 (2021) 045046 https://doi.org/10.1088/2631-8695/ac3d11

PAPER

Design, simulation and optimization of multi-layered MoS2 based

RECEIVED
6 November 2021
FET devices
ACCEPTED FOR PUBLICATION
24 November 2021
PUBLISHED
Agraj Khare and Priyanka Dwivedi
10 December 2021 Indian Institute of Information Technology (IIIT), Sri City Chittoor, India
E-mail: priyanka.dwivedi@iiits.in

Keywords: field effect transistor (FET), transition-metal Dichalcogenides (TMDs), sensitivity, simulated characteristics, device modelling

Abstract
Transition-metal Dichalcogenides (TMDs) materials are getting attention in the emerging trends of
electronic devices development for a variety of applications. One of such materials is Molybdenum
Disulphide (MoS2) which is best suited for developing deeply scaled field effect transistors (FETs).
With the plethora of TMDs available, MoS2 is the most widely studied and used material because of its
tunable properties like bandgap, morphology, optical, structural, electrical, flexible etc. This paper
represents the design and simulation aspect of the multi-layered MoS2 Based FET devices. Evidence of
change in comparative electrical characteristics of MoS2 based FET devices due to variation of
thickness and doping of the gate layer are also presented. In this contribution, we have simulated a
full-wave model using the COMSOL Multiphysics module for two different thicknesses 0.7 nm and
1 nm. The FET device with 1 nm MoS2 offers a better dynamic range of operation and has a broader
spectrum of threshold potential. The characteristic plots of the 1 nm device showed very less deviation
from ideal trends than in the 0.7 nm device. The optimized FET structure offers better performance
and efficiency in terms of electrical properties.

1. Introduction

Semiconductor devices consisting of metal-oxide-semiconductor (MOS) structures are FET-based devices.

FET-based devices have become the building blocks of modern-day electronics. In FETs, the band bending of
the semiconductor channel occurs due to the electric field, when the potential is altered at its terminals [1]. The
FET devices have many attractive characteristics, such as high-sensitivity, detection, mass-production and batch
processing capabilities; which makes FET-based sensors an ideal choice with enhanced capabilities. In the
pursuit of creating an ideal FET-based sensor, many changes have been adopted to the conventional FET
architecture. One such modification is the introduction of the back-gated FET structure, changing the gate
position on the device has opened new avenues. The back-gated FETs offer a larger sensing area for the
electrodes and very less hindrance for the interaction of the analyte with the sensor [2, 3]. The other important
change is the usage of 2D materials (like MoS2) as the active sensing layer [4, 5]. The semiconductor industry has
always valued scaling very greatly, but silicon will reach its scaling limit (below 5 nm) because of the 3D nature of
the silicon material. This is where transition-metal dichalcogenides (TMDs) shine, TMDs can be incorporated in
the fabrication process with great ease and can be scaled to a great extent because of their 2D nature, MoS2 being
one such material. These materials are scalable to the nanoscale (i.e. sub-5nm). The substance of interest for the
application is MoS2, as it has emerged as a material with many unparalleled properties. Properties such as
scalability [6], tunability [7], ambipolarity [8], non-zero bandgap, and compatibility with the latest
semiconductor complementary metal oxide (CMOS) technology [9]. MoS2 is suitable for a wide variety of nano-
electronics [8–10] applications, ranging from field-effect transistors (MoS2-FETs), gas sensors [11, 12], to
photo-detectors [13] and solar cells [14]. Properties mentioned above apply to most TMDs such as WS2, WSe2,
InSe, MoSe2 etc. MoS2 is essentially an unique 2D material considering it’s Young’s Modulus 0.33±0.07 TPa
[15] higher bandgap and electron affinity. The application spectrum of MoS2 widens from merely powering

© 2021 IOP Publishing Ltd

Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

nano devices to being incorporated into stretchable/flexible electronics [16]. Making it a material of interest for
our research.
The extensive literature illustrates numerous studies on MoS2 FETs. These studies present experimental data
which serves as a basis for the further investigation. For the design aspects of the MoS2 based FETs, establishment
of numerical procedures for prediction of electrical properties of MoS2 based FETs was also primary. In the
results presented in the reference [17], a comparative study was performed between the conventional CMOS
FETs and MoS2 FETs. This study elucidates the numerous differences in the operation and electrical properties
of both the FET devices. The study is an indicator of how the MoS2 FETs present to be a superior device with a
material with lucrative properties.
The aim of this paper is to perform classification of responses and characteristics of FET-based sensing
devices with 0.7 nm and 1 nm thickness of the multi-layered MoS2. The main focus will be on how the dynamic
range of operation of the devices changes with the change in thickness of MoS2. Also, how the sensitivity of the
device changes with the change in the thickness of the active sensing layer. Along with the conventional transfer
characteristics, the focus is also on understanding the lowest possible potentials at which the device can produce
a response, in turn commenting on the sensitivity. The paper will also highlight how the change in doping
concentration of the gate layer affects the characteristics of the device for both the thickness scenarios. COMSOL
Multiphysics simulations were performed for both the device variants and characteristic plots were recovered
from these simulations.

2. Theoretical background and device modelling

For modeling the devices using the COMSOL Multiphysics software, the semiconductor module supplies us
with all the necessary mathematical basis for our models. The module helps in the implementation of Poisson’s
equation, that form a relation between the potential (V) and charge density (ρ), in accordance to expression (1):
 . ( - e0 er V ) = r (1)
Where ε0 and εr are the vacuum and relative permittivities, respectively.
The semi-classical model helps in solving the equations for semiconducting materials (like Silicon). This
model is contained in the material model interface function. The charge magnitude of the channel is calculated
by equation (2):
r+ = q ( p - n + (Nd+) - (Na-)) (2)

Where q=−e, e being the charge on an electron, p and n are the carrier concentrations of hole and
electrons respectively. N+ −
d and Na are the donor and acceptor concentrations respectively. It is assumed that
complete ionization occurs. In that case both electron (Jn) and hole (Jp) current densities are in agreement to the
law of conservation according to equation (3):
. Jn = 0 . Jp = 0 (3)

Carrier current densities are calculated according equation ((4a), (4b)):

Jn = qn mn Ec + mn kB T n + qn Dn, th ln T (4a)

Jp = qp mp Ec + mp kB T p + qp Dp, th ln T (4b)

Where μp and μn are holes and electrons mobilities respectively, Dp,th and Dn,th are thermal diffusion coefficients
for holes and electrons respectively, T is the room temperature and kB is the Boltzman constant.
Conduction band Ec and valence band Ev are calculated as follows:
Ec = - ( V + c 0) (5a)
E v = - (V + c0 + Eg ,0 ) (5b)

Where χ0 is electron affinity and Eg,0 is the energy bandgap of the semiconductor material.
The metal contacts chosen are ideal ohmic and ideal Schottky in nature. The potential of the ohmic contacts
is given by the equation
V = V0 + Veq (6)

where V0 is the applied potential and Veq is the fermi level offset in terms of electric potential at a given
temperature T.
The Richardson constant is an important parameter to decide the properties of the semiconducting material
[18]. The effective Richardson constant (A) is given by:

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 1. (a) Schematic representation of the MoS2 based FET device (not to scale). (b) MoS2 based FET device after meshing in
COMSOL Multiphysics.

Table 1. FET design parameters and variations [22].

Parameter Value for 0.7 nm variant Value for 1 nm variant

Thickness of MoS2 0.7 nm layer 1 nm layer

Bandgap 1 l MoS2 2.76 eV [22] 2.3 eV
Bandgap 4 l MoS2 1.6 eV [22] 1.3 eV
Electron affinity 1 l MoS2 4.7 eV 4.5 eV
Electron affinity 4 l MoS2 4 eV 4 eV
Relative permittivity 1 l 4.2 4.2
Relative permittivity 4 l 11 11
Mobility 1 l 6 cm2 V−1 s−1 [22] 6 cm2 V−1 s−1
Mobility 4 l 25 cm2 V−1 s−1 [22] 25 cm2 V−1 s−1
Drain and Source contact type Ideal ohmic Ideal ohmic
Electron effective mass 0.5 m0 0.5 m0
Hole effective mass 0.5 m0 0.5 m0
Thickness gold contact 75 nm 75 nm
Length MoS2 3.5 μm 3.5 μm
Silicon thickness 2μm 2 μm
SiO2 thickness 300 nm 300 nm
Width 6.8 μm 6.8 μm
Work function of gate 4.05 V 4.05 V
SiO2 Relative Permittivity 3.9 3.9
Donor concentration (ND) 1×1018 cm−3 1×1018 cm−3

4p q kB2 m
A = (7)
h3
where m is the effective mass for electrons/holes and h is the Planck constant.
The potential at the Schottky contact is given by:
V = V0 + FB - c0 - Veq, adj (8)

where V0 is the applied potential, ΦB is the metal work function and Veq,adj has the same meaning of Veq in
equation (6)
The module considers insulators as dielectric materials, thus we apply a conservation of charge condition
according to Gauss’ law:
D = e0 er E (9)

where D is the electric displacement and E is the electric field

MoS2 layer has a behaviour similar to the n-type doped semiconductors [19, 20], therefore an analytic
doping model is defined to create a n-type doping for the channel, with donor concentration: Nd=1018 cm−3
The trap-assisted recombination interface imparts a significant contribution to the carrier current. The trap-
assisted recombination model uses the Shockley–Read–Hall model and implements the following equations:

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 2. The device characteristics for 0.7 nm MoS2 model (Nd=2e18 cm−3), the Id–Vd characteristics are sweeped with the gate
voltage to display the gate effect in the device.

 · Jn = qRn (10a)
 · Jp = - qRp (10b)
with Rn and Rp electrons and holes recombination rates respectively. These recombination rates depend upon
the carrier lifetimes tn and tp [21].

3. Device structure and material selection

In FET fabrication, feature and component dimensions play a huge role in deciding the electrical characteristics
of the device. Microfabrication parameters such as, oxide thickness, gate layer thickness and metal contact
thickness are crucial aspects for FET design. Scaling properties of these components have a significant
contribution towards the device’s operation and performance trends.
In the simulation model we used the schematic representation given in figure 1(a). To structure the 4-layered
MoS2 device with variation in MoS2 thickness (0.7 nm and 1 nm). The device is 3.5 μm long, since this is a 2-D
model we used the out-of-plane thickness of (width) of 6.8 μm. The gold contacts for source and drain have a
thickness of 75 nm. The thickness of the active sensing region of MoS2 varies according to the simulation model.
The SiO2 thickness for our models was set at 300 nm. The n+Si gate contact has a thickness of 2 μm and the Si
substrate has a thickness of 2 μm.
The material parameters are given in the table 1 below for our models (0.7/1 nm MoS2 thickness):
For our simulation purposes, we used the semiconductor module offered by COMSOL multiphysics
software in their standard library. The semiconductor module has in-built component configurations which can
be modified as per application. The first step into creating the simulation model is to create the geometry of the
model. Using the schematic described earlier, the geometry is created using the optimum dimensions. Desirable
materials are added from the library namely, Gold (Au), Silicon (Si), Silicon Dioxide (SiO2) and MoS2. To add
materials like MoS2 which are not available in the default material library of COMSOL, a custom material option
is employed. The material properties and parameters of MoS2 are taken from table 1. Global parameters such as
doping concentrations, source voltage, electric constants etc, which directly affect the physics of the simulation
model - are updated.
After creating the device model, the physics of the model must be configured, the semiconductor module
was used to assign the geometry domains to their application, namely source, drain, gate, substrate, insulation
(thermally grown oxide) etc. Since MoS2 exhibits properties similar to n+Si [22], a custom doping model was
used to define the doping characteristics of the active sensing layer (MoS2). A well-defined mesh as shown in
figure 1(b) was synthesised. Meshing is an important step in order to define individual components of the model
and give accurate results. A user-controlled mesh was created with fine finite elements to demarcate each

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 3. Id–Vg curve of 0.7 nm MoS2 device (Nd=2e18 cm−3) to show the combination of lowest operating voltages of the device.

Figure 4. Changes in device characteristics for 0.7 nm MoS2 model due to change in doping concentration, at Vg=0.1 V.

component of the device. Four different analytical studies were created, Id−Vd characteristics (sweeped with
doping contributions), Id−Vg characteristics (sweeped with doping contributions), Id−Vd characteristics
(sweeped with Vg), Id−Vg characteristics (sweeped with Vd). The physics in these studies are governed by the
equations mentioned in the theoretical background [equation (1) to (10)]. The individual study modules solve
these equations as per the given global parameters using a Non-Linear Solver. The results from these studies
were converged and supplied to separate plot groups to obtain the curves for analysis. The analysis of these
curves is provided in the subsequent section.

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 5. Linear relation of Id–Vg sweeped with the doping concentration to display the Ohmic properties of the gold contacts on the
device in 0.7 nm MoS2 model.

Figure 6. The device characteristics for 1 nm MoS2 model (Nd=2e18 cm−3), the Id–Vd characteristics are sweeped with the gate
voltage to display the gate effect in the device.

4. Results and discussion

The paper aims at drawing a comparison of how the device characteristics change when the doping
concentration thickness of the active sensing layer (MoS2) is changed from 0.7 nm to 1 nm. Further, we
compared the simulation plot results for both the models to understand the response changes in accordance to
the changes in potential at the gate and drain terminals. Along with comparing the results we also performed
verification of the order of results through pre-existing experimental results and not merely simulations.

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 7. Id–Vg curve of 1 nm MoS2 device (Nd=2e18 cm−3) to show the combination of lowest operating voltages of the device.

Figure 8. Changes in device characteristics for 1 nm MoS2 model due to change in doping concentration, at Vg=0.1 V.

In figures 2, 3 and 4 the gate effect can be observed through a variety of sweeps for the 0.7 nm variant, while
the characteristic plots of the 1 nm variant are presented in figure 6, 7 and 8. The 0.7 nm variant of the FET device
displays a very high sensitivity even at voltages as low as 10 mV. Even with the impressive sensitivity of the 0.7 nm
variant, the 1 nm variant outperforms it (figure 7) by offering a significantly higher current response which is
much more easily detectable compared to the response given by the latter device. The transfer characteristic
curve (in figure 4) shows an idealistic relation, which is linear in nature. Due to high doping concentrations (as
chosen in the plots) the threshold voltage for the device has been further pushed towards the negative side thus
giving us a better dynamic range of operation. The current order at the drain is in good agreement with the
trends shown in existing literature [22–24]. The ohmic nature of the gold contacts can be seen in figures 5 and 9.

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 9. Linear relation of Id–Vg sweeped with the doping concentration at Vd=0.01 V to display the Ohmic properties of the gold
contacts on the device in 1 nm MoS2 model.

Figure 10. Comparative plot of Id–Vd characteristics for 0.7 and 1 nm MoS2 model (Nd=2e18 cm−3 and Vg=0.1 V).

The linear relation of drain current is clearly displayed till the range of −3 V to 5 V, a slight deviation from the
normal trend can be seen in the range of −5 V to −3 V due to the solver constraints in the COMSOL
Multiphysics software.
Even with the constraints of simulation software our results offer a similar order of drain current with the
experimental results as presented in the reference [24]. The reference furnishes results for fabricated MoS2 based
FET device with the same specification as our simulation. Present study results are very close to the ones
presented in Joung et al the similarity in results not only verifies the authenticity of our simulation but also
comments on the accuracy of the obtained results through simulations. Since the gate layer was sandwiched

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

Figure 11. Id–Vg curve of 0.7 and 1 nm MoS2 devices (Nd=2e18 cm−3 and Vd=0.01 V).

between the substrate and the oxide. Therefore, the analytical doping model assisted in the gate layer formation
from the substrate itself. This change in structure has offered some changes in comparison to the typical trends
obtained by the existing device structure. The deviation could be subjected to the convergence of multiphysics
solutions. The trends are geometrically similar for the second simulation (1 nm thickness), even with the similar
graphical structure of characteristics of both the variants the order and magnitude changes significantly. To
understand and clearly elucidate the significant jump in order of the response for both the variants a comparison
plot is provided (in figures 10 and 11). Comparing the slopes of the transfer characteristic curves for the 0.7 nm
and 1 nm model an initial impression can be formed that the 1 nm model having a lower threshold voltage gives
it a much better dynamic operation range.

5. Conclusion

As per modelling and simulation derived results from the study, it was concluded that the multi-layer MoS2
model with 1 nm layerthickness offers better performance in comparison to the 0.7 nm layer model. The 1 nm
device does not only have a lower threshold voltage but also offers greater sensitivity, higher dynamic range
compared to the 0.7 nm device. One of the primary reasons for the enhanced operation of the 1 nm device is the
band gap, the lower bandgap increases the sensitivity of the device and offers a lower threshold voltage for the
device. Further research can be conducted to investigate changes in characteristics with modification in the
number of layers and thickness of each layer. Furthermore, new materials can also be introduced instead of
MoS2 to perform a broader comparison within the existing 2D materials.

Acknowledgments

Authors would like to acknowledge the Science and Engineering Research Board (SERB) under the Department
of Science and Technology (SRG/2020/002193) Government of India for providing the financial support for
research.

Data availability statement

All data that support the findings of this study are included within the article (and any supplementary files).

ORCID iDs

Agraj Khare https://orcid.org/0000-0002-0124-9049

Priyanka Dwivedi https://orcid.org/0000-0002-4558-819X

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Eng. Res. Express 3 (2021) 045046 A Khare and P Dwivedi

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