electronics

Article
Efficient and Versatile Modeling of Mono-
and Multi-Layer MoS2 Field Effect Transistor
Nicola Pelagalli 1, * , Emiliano Laudadio 2 , Pierluigi Stipa 2 , Davide Mencarelli 1
and Luca Pierantoni 1
1 Departement of Information Engineering, Marche Polytechnic University, 60131 Ancona, Italy;
[email protected] (D.M.); [email protected] (L.P.)
2 Department of Materials, Environmental Sciences and Urban Planning, Marche Polytechnic University,
60131 Ancona, Italy; [email protected] (E.L.); [email protected] (P.S.)
* Correspondence: [email protected]




Received: 1 August 2020; Accepted: 24 August 2020; Published: 27 August 2020


Abstract: Two-dimensional (2D) materials with intrinsic atomic-level thicknesses are strong
candidates for the development of deeply scaled field-effect transistors (FETs) and novel device
architectures. In particular, transition-metal dichalcogenides (TMDCs), of which molybdenum
disulfide (MoS2 ) is the most widely studied, are especially attractive because of their non-zero
bandgap, mechanical flexibility, and optical transparency. In this contribution, we present an efficient
full-wave model of MoS2 -FETs that is based on (1) defining the constitutive relations of the MoS2
active channel, and (2) simulating the 3D geometry. The former is achieved by using atomistic
simulations of the material crystal structure, the latter is obtained by using the solver COMSOL
Multiphysics. We show examples of FET simulations and compare, when possible, the theoretical
results to the experimental from the literature. The comparison highlights a very good agreement.

Keywords: field-effect transistor; molybdenum disulfide; 2D materials; ferroelectric; hafnium

zirconium oxide; atomistic simulations

1. Introduction
Mono-layer transition metal dicalchogenides are chemical compounds in which molecules are
formed by one transition metal atom (Mo, W, Pt, etc.) and two atoms belonging to group 16 of
the periodic table of elements (S, O, Pt). During the last decade, an increasing interest on the
use of MoS2 has gradually emerged since this material exhibits several unprecedented properties,
such as scalability [1], tunability [2], low noise figure [3], ambipolarity [3], non-zero bandgap,
and, in the meantime, compatibility with the current complementary metal oxide semiconductor
(CMOS) technology, as shown in literature [4]. MoS2 suits for a large plethora of applications in
the nano-electronics area [5], ranging from field-effect transistors (MoS2 -FETs) and gas sensors [6,7],
to photo-detectors [8] and solar cells [9].
MoS2 -FETs have been broadly studied by the literature, providing important and promising
experimental data showing how these devices behave ([10–12]). However, from a design point of view,
it is equally important to establish numerical methods that can predict the electrical properties of MoS2
based FETs. Cao et al. reported a model of FET specifically realized for monolayer TMDCs, considering
interface traps, mobility degradation and inefficient doping effects [13]; in literature [14] it is possible to
find a simulation study of a MoS2 FET for analog circuits; Zhang et al. illustrated another approach to
model MoS2 FETs in [15], completed with a comparative study between CMOS FETs and MOS2 -FETs.
In 1992, Miller showed a FET modeled with a ferroelectric gate oxide, called ferroelectric-metal

Electronics 2020, 9, 1385; doi:10.3390/electronics9091385 www.mdpi.com/journal/electronics

Electronics 2020, 9, 1385 2 of 12

field-effect transistor (FEM-FET), by means of approximated methods [16], demonstrating how this
device could be used as a non volatile memory unit.
In this work, we present an efficient and versatile model for the analysis and simulation of the
FET, based on the following steps: (1) study of the material (MoS2 ) at the atomistic level, (2) derivation
of constitutive relations and (3) their insertion in the full-wave solver (COMSOL) for the simulation
at the continuum (device) level. It is remarkable to note that the set (2) is a key-development, as it
introduces the possibility of simulating defects and particular contacts with the substrate. In the
following, we firstly provide the theoretical foundations of the FET model; then, we describe the
computational platform for the ab-initio (atomistic) simulations. Subsequently, we perform COMSOL
simulations, present and compare some results with respect to data from the literature. As a further
issue, we consider the use of hafnium-zirconium oxide (Hfx Zr1− x O2 , x = 0.3) as a substrate ferroelectric
material, which exhibits high tunability and compatibility with the CMOS technology [17,18]. The last
part provides conclusions of our work.

2. Materials and Methods

2.1. Theoretical Background

The benchmark models have been realized using the semiconductor physics module provided by
COMSOL Multiphysics. This module implements Poisson’s equation, which links the potential (V) to
the charge density (ρ), according to expression (1):

∇ · (−e0 er ∇V ) = ρ (1)

where e0 and er are the vacuum and relative permittivities, respectively.

2.1.1. Semiconductor Material Model Interface

The semiconductor material model interface is used to implement the equations for
semiconducting materials derived from the semi-classical model. The charge present in the channel is
computed by Equation (2):
ρ+ = q( p − n + Nd+ − Na− ) (2)

where q = −e, being e the elementary electron charge, p and n are the carrier concentration and
Nd+ and Na− are the donor and acceptor concentration, respectively, which correspond to the particle
density in the ionized regions. Complete ionization is assumed.
Both electron (Jn ) and hole (J p ) currents respect the conservation law according to Equation (3):

∇ · Jn = 0 ∇ · J p = 0 (3)

Carrier currents are then computed according Equation (4a,b):

Jn = qnµn ∇ Ec + µn k B T ∇n + qnDn,th ∇ ln T (4a)

J p = qpµ p ∇ Ec − µ p k B T ∇ p − qpD p,th ∇ ln T (4b)

where µ p and µn are holes and electrons mobility respectively, D p,th and Dn,th are the thermal diffusion
coefficients for holes and electrons, T is the room temperature and k B is the Boltzman constant.
Conduction band Ec and valence band Ev are calculated as follows:

Ec = −(V + χ0 ) (5a)

Ev = −(V + χ0 + Eg,0 ) (5b)

with χ0 electron affinity and Eg,0 energy bandgap of the semiconductor material.
Electronics 2020, 9, 1385 3 of 12

2.1.2. Metal Contacts (Ideal Ohmic and Ideal Schottky)

The potential in ohmic contacts is defined as:

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 inputs for the Schottky contact interface are the metal work function and the effective
Richardson constant [19] of the semiconducting material. The effective Richardson constant (A∗ ) is
given by:
4πqk B 2 m∗
A∗ = (7)
h3
where m∗ is the effective mass for electrons/holes and h is the Planck constant. The Richardson
constant is related to thermionic effects. The potential at in the Schottky contact is defined as:

V = V0 + Φ B − χ0 − Veq,adj (8)

where V0 is the applied potential, Φ B is the metal work function and Veq,adj has the same meaning of
Veq in Equation (6).

2.1.3. Dielectric Materials and Intrinsic n-Type Behavior

Since insulators are considered dielectric materials, it is sufficient to apply a charge conservation
condition according to Gauss’ law for the electric displacement (D) and electric field (E):

D = e0 e r E (9)

MoS2 layers usually behave as n-type doped semiconductors [20,21], thus an analytic doping
model has been defined to set doping type and concentration in the channel, with donor concentration
Nd = 1018 cm−3 .

2.1.4. Trap-Assisted Recombination

The trap-assisted recombination interface includes an additional contribute to the carrier
current. The trapping model used is the Shockley–Reed–Hall model. This interface implements
the following equations:
∇ · Jn = qRn (10a)

∇ · J p = −qR p (10b)

with Rn and R p electron and holes recombination rates. Recombination rates depend on the carrier
lifetimes τn and τp [22].

2.1.5. Atomistic Simulations Platform

As outlined, we avail of a software platform for the (1) simulations at the atomistic level of
the active material (be it MoS2 or others), (2) the self-consistent derivation of constitutive relations
and (3) their insertion in the full-wave solver as permittivity, permeability and/or conductivity.
This permits, for example, the inclusions of lattice defects. In the present case (further and more
complex cases will be investigated in future works), a single MoS2 layer was built using the
Macromodel MAESTRO suite [23]. Density Functional Theory (DFT) was used with an extended
Perdew–Burke–Ernzerhof (PBE) functional combined with a Gaussian type orbital (GTO) basis set
6-311G* to optimize MoS2 three-dimensional geometry and to extrapolate bandgap values. DFT results
were used as a starting point for subsequent computational investigations. Four different models
Electronics 2020, 9, 1385 4 of 12

were created, with one, two, three, and four MoS2 layers, using DFT optimization MoS2 geometry.
A simulation box of 2.24 nm × 2.24 nm × 1.4 nm was prepared for each system. Periodic boundary
conditions (PBC) were then set up on simulation boxes along x and y axes, but not on z axes, to avoid
the possibility of considering more than four MoS2 layers (Figure 1). The four systems were minimized
using steepest descent and conjugate gradient algorithms, then an initial 200 ps NVT-ensemble of
molecular dynamics (MD) simulation was used for the equilibration, following an NPT-ensemble of
MD simulation 10 ns long at 298 K and 1 atm pressure. All MD simulations were performed using
the GROMACS 5.1.5 suite [24]. PBC and Ewald summation were used to consider the long range
electrostatic interatomic interactions.

Figure 1. Front view and Top view of 4L MoS2 . Mo atoms were reported in green sticks, while S atoms
were highlighted in yellow VdW spheres.

The CLAYFF force field interatomic potentials [25] was used to describe the MoS2 layers along MD
simulation after a previous enrichment with new MoS2 parameters determined at the DFT level. Visual
molecular dynamics (VMD) [26] and Chimera [27] software were used for trajectory visualization
and analyses, while Xmgrace (Grace 5.1.21 GNU public license, Cambridge, MA, USA) was used for
generating plots.

2.2. Model Validation

2.2.1. MoS2 FET with n+ Si Back Gate

The first model used for the validation is the one reported by Howell et al. [28]. Here, the simulation
settings both for a monolayer and a 4-layer MoS2 FET are shown. A schematic view of the device is
shown in Figure 2. All the parameters used for the simulations are listed in Table 1.

Figure 2. COMSOL schematic view of the MoS2 field-effect transistors (FET) (not in scale). The device
is 3.5 µm long and the out-of-plane thickness (width) of the device is 6.8 µm. The gold contacts (orange)
are 75 nm thick, the active region (magenta) has a varying thickness depending on the number of layers
(see Table 1), the thickness of the SiO2 gate insulator (green) is 300 nm, the n+ Si gate (plum) has a
thickness of 2 µm.

Drain and source metal contacts have been placed at the boundary between gold (orange) and
MoS2 (magenta). The semiconductor material interface is defined in the active region (magenta),
Electronics 2020, 9, 1385 5 of 12

while the charge conservation is applied in the insulator region (green). The gate contact is modeled
with a terminal physics interface placed between the gate oxide and the gate region (plum).

Table 1. Simulation parameters. Material properties are from the supporting information provided in
attachment to [28].

Parameter Value Parameter Value

Thickness of MoS2 0.7 nm/layer Electron effective mass 0.5 m0
Bandgap 1L MoS2 2.76 eV Hole effective mass 0.5 m0
Bandgap 4L MoS2 1.6 eV Thickness gold contact 75 nm
Electron affinity 1L Mo2 4.7 eV Length MoS2 3.5 µm
Electron affinity 4L MoS2 4 eV Silicon thickness 2 µm
Relative permittivity 1L 4.2 SiO2 thickness 300 nm
Relative permittivity 4L 11 Width 6.8 µm
Mobility 1L 6 cm2 V−1 s−1 Work function of gate 4.05 V
Mobility 4L 25 cm2 V−1 s−1 SiO2 Relative Permittivity 3.9
Drain and Source contact type Ideal ohmic Donor concentration (N_D) 1 × 1018 cm−3

The last interface mentioned is used for connections to outer circuits and requires a metal work
function to be properly modeled. The doping concentration is specified through an analytic doping
model defined in the active region.

2.2.2. MoS2 Transistor with HfO2

The second structure analyzed is presented by Radisavljevic et al. [10]. The main differences
with respect to the previous model are the presence of a gold top gate with a 30 nm thick HfO2
insulator, the type of metal contact chosen for the drain, source and back gate contacts (Schottky)
and finally the method used to model the back gate. In this case the silicon back gate is modeled as
a degenerate semiconductor by defining a high doping level in the gate region, which is contacted
with a Schottky metal contact. All the remaining regions are modeled in the same way as the first
model presented. In Figure 3, we can see the metal contacts (orange), the HfO2 top gate insulator (light
green), the monolayer MoS2 active region (magenta), the SiO2 back gate insulator (green), finally a
n+ Si back gate contact. All the simulation parameters used for the structure modeling are shown in
Table 2. Since the MoS2 electron affinity is not provided in [10], it has been tuned in order to fit the
results from the just mentioned paper.

Table 2. Simulation parameters. All the data are taken from [10,28].

Parameter Value Parameter Value

Thickness of MoS2 0.65 nm SiO2 Relative Permittivity 3.9
Bandgap MoS2 1.8 eV Electron effective mass 0.5 m0
Electron affinity MoS2 5 eV Hole effective mass 0.5 m0
Relative permittivity MoS2 4.2 eV Gold contact length 500 nm
Relative permittivity HfO2 25 Source-gate spacing 500 nm
Mobility 217 cm2 V−1 s−1 Gate-drain spacing 500 nm
SRH lifetimes 1.5 ns Thickness gold contact 50 nm
Metal work function of top gate 4.5 V SiO2 thickness 270 nm
Work function of bottom gate 4.05 V HfO2 thickness 30 nm
Metal work function source 5.1 V Width 4 µm
Metal work function drain 5.1 V Donor concentration (N_d) 1 × 1018 cm−3
Electronics 2020, 9, 1385 6 of 12

Figure 3. COMSOL HfO2 model.

2.3. MoS2 Transistor with Hf0.3 Zr0.7 O2

In this section, on the basis of the previous MoS2 models, and taking into account the remarkable
insulating properties of the HfO2 , we present a concept model and simulations of an FeM-FET device
(Figure 4). This model should pave the way for the fabrication of novel kinds of high performance MoS2
based devices. Simulations have been performed starting from the model described in Section 2.2.2
and adding a 6 nm thick layer of Hf0.3 Zr0.7 O2 .

Figure 4. COMSOL schematic view of the ferroelectric-metal field-effect transistor (FEM-FET) structure.

The values of the permittivity in function of the applied potential are taken from [17] and shown
in Figure 5. The e-V curve is interpolated with a linear method, extrapolation is performed using the
nearest function method.

Figure 5. Relative permittivity of Hf0.3 Zr0.7 O2 in function of applied potential.

Table 3 lists the parameter values used for this simulation run.
Electronics 2020, 9, 1385 7 of 12

Table 3. Simulation parameters. All the data are taken from [10,28].

Parameter Value Parameter Value

Thickness of MoS2 0.65 nm Hf0.3 Zr0.7 O2 thickness 6 nm
Bandgap MoS2 1.8 eV Electron effective mass 0.5 m0
Electron affinity MoS2 5 eV Hole effective mass 0.5 m0
Relative permittivity MoS2 4.2 eV Gold contact length 500 nm
Relative permittivity HfO2 20 Source-gate spacing 500 nm
Mobility 217 cm2 V−1 s−1 Gate-drain spacing 500 nm
SRH lifetimes 1.5 ns Thickness gold contact 50 nm
Metal work function of top gate 4.5 V SiO2 thickness 270 nm
Work function of bottom gate 4.05 V HfO2 thickness 30 nm
Metal work function source 5.1 V Width 4 µm
Metal work function drain 5.1 V Donor concentration (N_d) 1 × 1018 cm−3

3. Results and Discussion

3.1. Atomistic Simulations Results

In the following, we will consider the MoS2 without any substrate or superstrate material.
From DFT results, the intrinsic electronic bandgap of 1L MoS2 was determined to be 2.4 eV,
decreasing to 2.1 eV for 2L MoS2 . 3L MoS2 showed a bandgap value of 1.75 eV, while 4L MoS2
presented a lower value as 1.43 eV. Data revealed that MoS2 bandgaps decreased with increasing
layers’ number (Figure 6a). This is caused by the quantum confinement effect, which is due to changes
in the atomic structure as a result of direct influence of ultra-small length scale on the energy band
structure [29].

(a) (b)
Figure 6. Bandgap values of MoS2 structures in function of the number of layers (a). Dielectric constant
values of MoS2 systems in function of simulation time (b).

Numerical values of dielectric constant were extrapolated from MD simulation of MoS2 systems
through a combined use of gmx_dipoles and gmx_dielectric GROMACS tools. The 4.3 value of 1L MoS2
was increased to 6.5 for 2L, while 8.9 and 11.3 were the dielectric constant values obtained for 3L and
4L MoS2 , respectively (Figure 6b). A direct correlation between the number of layers and the dielectric
constant value was observed.

3.2. MoS2 FET with n+ Si Back Gate Results

Figures 7 and 8 show a comparison between the results reported in literature [28] and the
COMSOL simulations. We can observe a general good agreement both in terms of behavior and order
of magnitude; the mismatch is almost due to the doping variations in the synthesis of the different
MoS2 samples, that is an intrinsic, not predictable, fabrication characteristic. The ohmic nature of gold
contacts is visible in Figure 7b since the drain current has a linear behavior for small voltages.
Electronics 2020, 9, 1385 8 of 12

(a) (b)
Figure 7. I-V curves for monolayer MoS2 . Transfer characteristic for different doping concentration
and Vds = 0.01 V (a), output characteristic for Vgs = 10 V (b).

(a) (b)
Figure 8. I-V curves for 4-layer MoS2 . Transfer characteristic for different doping concentration and
Vds = 0.01 V (a), output characteristic for Vgs = 10 V (b).

The original structure showed by Howell et al. [28] presents side contacts. However, in order to
find a better matching between COMSOL simulation and experimental results and to take into account
possible imperfections during the fabrication process, we tried a top contact configuration (Figure 2).
The latter led to not substantially different results. From this consideration we can assume that in this
particular case, the contacting method has no influence on the structure.

3.3. MoS2 Transistor with HfO2 Top Gate Insulator

The gating characteristics of the transistor is shown in Figure 9a and this is typical of FET devices
with an n-type channel. The source current versus source bias characteristics (Figure 9b) is linear in the
±50 mV range of voltages.
In Figure 9b, it can see that the drain current behaves as also shown in Figure 7b, this means that
contacts are ohmic, even though we used Schottky contacts to better fit the results from our simulation.
From overall evaluations, we can state that our model provided good results also for this different
kind of structure.
Electronics 2020, 9, 1385 9 of 12

(a) (b)

(c) (d)

Figure 9. Results comparison between experimental (solid) and simulated (dashed) data. Transfer
characteristic when Vds = 10 mV (a) and the top gate is disconnected. Output characteristic (b) with
disconnected top gate. Transfer characteristic when Vbg = 0 V (c). Output characteristic for different
values of Vtg and grounded back gate (d).

3.4. MoS2 Transistor with Hf0.3 Zr0.7 O2 —Simulation Results

Figure 10a shows the Id − Vtg curve with Vds = 10 mV, the silicon substrate, which is also
considered as bulk, is grounded. The Figure 10b shows the Id − Vds curve with Vbg = 0 V for
Vtg = −2 V, 0 V and 5 V. In this case the maximum drain current is about 25 µA obtained for Vtg = 5 V.
In the resistive region the slope is higher than the previous study from Section 2.2.2 but the maximum
current is lower.
Figure 10c indicates that for Vtg = −2.5 V the device in still on, while in the same conditions the
device is completely turned off in Figure 9d, also we can predict an ohmic behavior of the drain and
source contacts.
Electronics 2020, 9, 1385 10 of 12

(a) (b) (c)

Figure 10. Transfer characterstic for Vds = 10 mV (a), output characteristic for different values of
Vtg (b), output characteristic for small values of Vds and different values of Vtg (c).

Figure 11 shows a worse Ion /Io f f ratio than Figure 9c. With a ferroelectric material we have an
Ion /Io f f ratio of 105 for Vds = 500 mV and about 103 for Vds = 10 mV while in [10] for Vds = 500 mV,
the Ion /Io f f ratio is 108 and for Vds = 10 mV, the Ion /Io f f ratio is 106 .

Figure 11. Transfer characteristic for different values of Vds .

4. Conclusions
In this work, we introduce a full-wave a model of a MoS2 -based FET, by using COMSOL
Multiphysics. A remarkable issue, that is also a research route for further works, relies on the fact that
we first analyze the 2D active material (in the actual case MoS2 ) at the atomistic level. The ab-initio
(atomistic) simulations are based on a combination of the DFT and molecular dynamics techniques.
From the atomistic simulations we derive the complete electronic band structure, as well as effective
mass, permittivity, permeability and/or conductivity to be used as material constitutive relations in the
subsequent full-wave simulations. The combination of atomistic vs. full-wave techniques gives high
efficiency and versatility for the analysis of very different structures, devices and systems, ranging
from the ballistic to the diffusive regime [30]. Then, we present examples of FET simulations and
compare, for the devices described in Sections 2.2.1 and 2.2.2, the theoretical results to the experimental
ones from the literature [10,28], showing very good agreement.

Author Contributions: Conceptualization, L.P., D.M. and P.S.; methodology, N.P.; software, N.P. and E.L.;
validation, N.P.; writing—original draft preparation, N.P. and E.L. All authors have read and agreed to the
published version of the manuscript.
Funding: This research was supported by the European Project “NANO components for electronic SMART
wireless circuits and systems (NANOSMART)”, H2020—ICT-07-2018-RIA, n. 825430.
Conflicts of Interest: The authors declare no conflict of interest.
Electronics 2020, 9, 1385 11 of 12

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