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Materials Today Communications 27 (2021) 102294

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Materials Today Communications


journal homepage: www.elsevier.com/locate/mtcomm

Modified GRNN based atomic modeling approach for nanoscale devices and
TFET implementation
Abdurrahman Özgür Polat a, *, Mutlu Avcı b
a
Electrical-Electronic Engineering Department, Karamanoğlu Mehmetbey University, Turkey
b
Biomedical Engineering Department, Cukurova University, Turkey

A R T I C L E I N F O A B S T R A C T

Keywords: The simulation of realistic device models in quantum transport requires an extreme amount of memory and
Quantum transport computation time. The computational burden in quantum transport is caused by the recursive numerical solution
TFET requirement of the Schrödinger equation with non-equilibrium Green’s function formalism. Ever decreasing
NEGF
device size increases the domination of the quantum mechanical effects such as scattering. Considerations of the
Neural network
quantum mechanical effects are crucial for emerging nanoscale devices. The solutions must consider the in­
teractions between electron-electron, electron-phonon for qualified device modeling. In this work, a modified
version of General Regression Neural Network and Non-Equilibrium Green’s Function hybrid modeling approach
is proposed to overcome the mentioned computational burden. Through proposed computation processing, a
pattern layer node is assigned for each atom in the atomic layer. In modified GRNN, pattern layer neuron values
were extracted from NEGF calculation of three atomic layers. Higher atomic layer potential function calculation
for Schrödinger equation is estimated by modified GRNN with dynamic pattern layer extension ability. A
regression neuron is added to the output of the modified GRNN. Proposed modified GRNN topology is applied to
model and solve atomic layer potential functions of Tunnel Field Effect Transistor in the range of seven to twenty-
three atomic layers. Each atomic layer contains a hundred atoms in a row. Training data are obtained from the
first three atomic layers of Tunnel FET. These training data are used for the estimation of test results for seven to
twenty-three atomic layers. Results are compared with that of the incoherent NEGF model of Datta. Approxi­
mately 40 % simulation convergence time decrease is observed during implementations. Simulation results
proved the importance and efficiency of the proposed approach.

1. Introduction memory and high computational time [21]. These requirements of the
quantum mechanical method have been tried to be reduced.
Since the beginning of the integrated circuit (IC) production, device Non-Equilibrium Green’s Function (NEGF) [22] is one of the most
modeling has a significant role in IC realization’s success. Ever popular approaches to the reduction. However, NEGF Formalism utili­
decreasing device sizes cause more detailed modeling approaches with zation, memory requirements, and calculation complexity are too high
complex topologies. Up to date, IC designers must try their circuits to be done by personal computers in many cases [23,24]. Hybrid
before the fabrication process to observe operation accuracy and per­ CPU-GPU based parallel computing is one of the proposed solutions to
formance. All design and functionality and parasitic extraction simula­ overcome the limitations [25]. The neural network approach, a black
tions are crucial for product design. The simulation study of electrical box solution, is another method to model the I-V characteristic of sub­
properties in semiconductor devices provides an important contribution micron devices [26]. Generally, the device’s input and output fitting is
to the circuit synthesis. By considering the physical attitudes of nano­ correlated in the neural network utilized approaches [27–30]. Atomistic
scale devices, quantum transport of charge carriers is consider [1–5]. parameters such as lattice parameters, cohesive energies, elastic con­
The methods used for defining the carrier behavior have been trans­ stant, and surface energies were used for neural network training
formed from classical methods to quantum mechanics [6–20]. The [31–33]. While there exist many different artificial neural network
quantum mechanical method has complex calculations with high models for OFET [34,35], ISFET [36], graphene FET [37,38], dynaFET

* Corresponding author.
E-mail address: ozgrpolat@kmu.edu.tr (A.Ö. Polat).

https://doi.org/10.1016/j.mtcomm.2021.102294
Received 18 December 2020; Received in revised form 26 March 2021; Accepted 26 March 2021
Available online 3 April 2021
2352-4928/© 2021 Elsevier Ltd. All rights reserved.
A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 1. An n-type TFET device with a p-type source and an n-type drain.

[39], finFET [40–45], CNTFET [46–50], MOSFET [51–58], artificial


neural network-based TFET device model has not found in the literature.
Although TFET based overall systems were modeled by ANN in [59] and
[60] previously, those works used classical TFET models.
The proposed model is based on a specially improved version of
GRNN [61] with a multi-pattern later and fixed polynomial function
approximation realizing the output layer. This output layer is called a
renormalization layer. Fitting in this renormalization layer is done by a
third-order polynomial expression with constant coefficients. These
coefficients were obtained by using the least mean squares method.
Since the atomic layer numbers do not affect the polynomial expres­
sion’s coefficients, it is used with fixed constant coefficients for all
different sized atomic layer implementations. Since GRNN is one pass
learning neural network, train data are directly put into a pattern later
without any repetitive training or error minimization approach. Unlike
existing GRNN methods, the pattern layer of the proposed modified
GRNN (MGRNN) is built dynamically according to layer numbers and Fig. 3. (a) Energy Band Diagram of OFF-state of n-type TFET (b) Energy Band
numbers of atoms in a layer. Training data for MGRNN is extracted by Diagram of ON-state of n-type TFET.
utilizing NEGF solution for three atomic layers. Potential functions of
further layers are estimated by MGRNN, considering only the first three
2. Tunnel field effect transistor
sequential atomic layers. The developed neural network is built with
Schrödinger Equation’s potential function biased by Gaussian distrib­
In up to date technologies, high power consumption and leakage
uted gate potential.
current are the main drawbacks. While decreasing the MOSFET size,
Full quantum solutions are used for defining the transport equations
these drawbacks dominate the production limitations. Since decreasing
of nanoscale devices. Electronic Hamiltonian that contains the multi-
size means faster switching with more transistors in the unit area, new
atomic multi-electron system, is built by Tight-Binding Method. Up to
solutions with the alternative device to MOSFET are investigated.
date solution approaches for many-body systems are based on Non-
TFET is one of the most important alternatives to MOSFET with low
Equilibrium Green’s Functions (NEGF) formalism. NEGF based solu­
leakage current and acceptable power consumption. Especially in sub­
tions are hard to be computed without a high-performance workstation
threshold operation, TFETs are energy-efficient devices concerning
for speed and memory requirements. The convergence of high atomic
MOSFET. The subthreshold swing (SS) of a TFET could be less than
layer expressions is not guaranteed. This problem also limits the number
60 mV/decade [62]. In TFETs, the band-to-band tunneling mechanism
of atomic layers to be computed. In this study, MGRNN model is pro­
overcomes the main drawbacks of MOSFET. IC design and realization
posed to overcome device size limitations. Since the computation
using either TFET&MOSFET with up to 50 % energy benefit [63–68] or
complexity is decreased effectively, high computation performance
TFET only [69–72] are given in literature with better efficiency than that
concerning existing classical NEGF formalism approaches is obtained.
of MOSFET based implementations.
Performance results of proposed and classical solutions are tested and
An introductory schematic cross-section of the TFET structure is
concluded in detail. Test results showed the improvement and impor­
given in Fig. 1.
tance of the proposed approach.
In Fig. 1, the gate, drain, and source terminal are shown. Unlike
In the other sections, Tunnel Field-Effect Transistors, NEGF
MOSFETs, drain and source terminals are doped with n-type and p-type
formalism, and classical GRNN are briefly expressed. The proposed
dopant atoms, respectively. Channel is an either intrinsic or lightly
approach and TFET implementations with different sizes are given.
doped semiconductor.
Validity and performance improvement ability of the proposed
In p-type TFET, drain and source terminals doped with acceptor and
approach is concluded according to test results.
donator dopant, respectively. In Fig. 2, n-type and p-type TFET forward
switch ON-state voltage and ground connections are illustrated.
In Fig. 3, energy band diagrams for OFF and ON states of n-type TFET

Fig. 2. (a) n-type Basic TFET Structure (b) p-type Basic TFET Structure.

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

are shown. Typically n-type TFET is in OFF state while the conduction to modeling approaches, Dyson’s Equation [11]. All the mentioned ap­
band of the channel is placed above the source’s valance band. Ac­ proaches have shown success in a limited range. None of them has
cording to the figure, during ON state, valance and conduction band overcome the burden with complicated device models.
energy levels between channel and source close enough to each other for
tunneling occur. Charge carrier transport based on tunneling is the 3. NEGF formalism
primary transport mechanism for the drain-source current [73].
TFET has band-to-band tunneling transport mechanisms expressed The Schrödinger equation defines the state of the system. According
by Kane’s BTBT semiclassical models as given in [74–80], by the ballistic to Schrödinger equation, the device’s electronic behavior is procured by
models considering noneffective phonon scattering as in [81–84] and by solving the Schrödinger equation concerning boundary conditions.
full quantum solution approaches as given in [85–91]. These approaches need many sources for bigger than one-electron sys­
In a semiclassical view, local or non-local BTBT models are used for tems. NEGF formalism provides an advantage in calculating many-body
device transport simulations. In most studies, mentioned models are systems include scattering effects by matrix form. According to these
preferred to perform attitudes of novel TFET devices. In the simulation reasons, NEGF Formalism is commonly used to define the carrier density
methods, Kane’s model is the most used approach for calculating the in nanoscale devices [101–109]. The Green’s function can be derived as
device current through the volume (v) as given in Eq. 1.
∫ G = [EI − H − Σlead (E) − ΣPhonon (E) ]− 1
(8)
ID = q GBTB dv (1) The system’s Hamiltonian is built by Tight-Binding(TB) Method
[110] to investigate the electrical properties. A is an n-dimensional
Where GBTB is the generation rate of carriers that can be derived from matrix-matched the device size.
Kane’s model [92]. A = EI − H − Σlead (E) − ΣPhonon (E) (9)
[ ]
GBTB (E) = Ak EDk exp −
Bk
(2) The relationship between A and the electron correlation function Gn
E defines as:
Ak and Bk are electron effective mass-dependent parameters, Dk is the
AGn = Σ in
lead G
ϯ
material bandgap type related parameter, and E is the electric field.
Therefore, the drain current resulted from carrier tunneling can be Gn = GΣ in ϯ
lead G
expressed as in Eq. 3.
( )

Bk Σ in in in
lead is defined with edges of Σ L and Σ R where
ID = q Ak Eexp − dv (3)
E
Σ in
L = − 2Im[Σ L (E) ]fL (E)
In ballistic transport, the carriers flow between the source and drain
contacts without any scattering. The ballistic current density in the Σ in
R = − 2Im[Σ R (E) ]fR (E)
channel is modeled [93] as in below
ΣL and ΣR are the self energies of semi-infinite left and right contacts
∫ +∞ ∫ +∞ of the device. Electron-Phonon scattering is defined with the self-energy
q
J= 2 dkz x [f (E, ES ) − f (E, ED ) ]T(Ex )dEx (4) element for point “q” [11] as:
πh −∞ 0
∑ [ ( ) ( ) ( ) (
Where f(E, ES) and f(E, ED) are the Fermi Functions of source and drain Σ in
Phonnon (E) = Dηq nB ћwphonon Gn E − ћwphonon + (nB ћwphonon +1)Gn E
η
contacts, kz is the wave vector component of the electron in the z-di­ )]
rection, T is the tunneling transparency, and E is the total energy. − ћwphonon
In quantum transport, the system’s electron behavior is defined by (10)
the wavefunction - ѱ(r) achieved by solving Schrödinger equation.
[ ] Where Dq is the strength of electron-phonon scattering at point q, η is the
η

ℏ2 2 → → → phonon mode. Now, Green’s function is evaluated into included Σin sum
− ∇ + V(r) ψ (r) = Eψ (r) (5)
2m self energies according to leads and electron-phonon scattering as:

Where E is the energy. [EI − H − Σ(E) ]Gn (E) = Σ in (E)Gϯ (E) (11)
Due to the most realistic device model, energy, momentum, and
phase relaxation interactions must be considered. According to this 4. General Regression Neural Network (GRNN)
phenomenon, Green’s function of the system is evolved to cover the
scattering as in Eq. 6. GRNN is an Artificial Neural Network (ANN) executing the
nonparametric regression with Gaussian Kernel. GRNN is a one-pass
[EI − H − Σlead (E) − ΣPhonon (E) ]G = I (6) learning ANN with input, pattern, summation, and output layers.
Learning of GRNN means placing of train data into the pattern layer.
Where H is the Hamiltonian of the system. The electron density of the
There is no repetitive or error minimization-based learning algorithm
point “q” in the system is defined [11] as:
for GRNN. GRNN learns faster than the ANNs training with many
∫ [ ]
dE epochs. It is implemented for prediction, modeling, mapping, and
nq = 2 G(E)Σin † in †
lead (E)G (E) + G(E)Σphonon (E)G (E) (7)
2π interpolating applications. GRNN can be defined as a Watson-Nadaraya
kernel with radial bases distance calculating topology. It can build very
Where Σin in
lead (E) and Σphonon are the lead and phonon self energies. tolerable regression with a few samples. The estimation performance is
However, a more realistic device model includes scattering effects, related to the boundary of the measurements. The local minima
multidimensional analytical function over a large device geometry leads convergence problem does not occur as in the iterative learning
the calculation burden. This calculation burden is tried to be solved by methods. GRNN can be easily implemented in analog and mixed-signal
hardware or software-based approaches. GPU based CUDA utilization hardware description languages.
[94–97], parallel computing [25,98–100] on workstations are the most Let f(x,y) be the known joint probability density function. X is a
popular hardware-based solution trials. On the software side, in addition mainly measured random value of x. The regression of y on X is derived

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 4. GRNN Block Diagram.

by mapping interatomic attractions, GRNN is chosen for nanoscale device


∫∞ modeling. The attractions of the neurons fit the topology of attractions
yf (X, y)dy

E[yX] = ∫− ∞∞ among the atoms compose the device. Due to this similarity, GRNN
− ∞
f (X, y)dy approach simulates the atomic attractions in high accuracy.
If the density f(x,y) is unknown, it could be estimated from the
5. Proposed work
observed samples as proposed by Parzen [111]. Desired Y(X) ̂ is derived
as in Eq. 12.
In the literature, LookUp Table(LUT) based models for TFET have
[ ] [ ]
∑n
(X− Xi ) (X− Xi ) ∫ ∞
T
(y− Y i )
2 been widely proposed to simulate emerging nanoscale device circuits in
i=1
exp − 2σ 2 − ∞
yexp − 2σ2 dy high-level hardware description languages such as Verilog-A [112–116].
̂ (X) =
Y [ ] [ ] (12) Experimental works obtain LUT data representing TFET. Drain current,
(X− Xi ) (X− Xi ) ∫ ∞ Gate-Source and Gate-Drain Capacitances are defined by VGS and VDS
T 2
∑n
(y− Y i )
exp − 2σ 2
exp − 2σ 2
dy
depending on two-dimensional functions given in the following
− ∞
i=1

equations:
Eqn. 12 is evolved into the numerical problems involving the sum­
mations over the observations as the Eq. 13. IDS = fcurrent (VGS , VDS )
[ ]
∑n
D2 CGS = fCGS (VGS , VDS )
Yi exp − 2σi2
̂ (X) = i=1
Y [ ] (13)
∑n
D2 CDS = fCGD (VGS , VDS )
exp − 2σi2
In semiempirical modeling approaches, SPICE models of TFET are
i=1

( )T ( )
With D2i = X − Xi X − Xi . defined by utilizing the tunneling behavior of the reverse-biased Zener
diode. The mentioned behavioral model achieves an accuracy of 10 % in
The educated guess Y(X) ̂ could be envisioned with a weighted
modeling I-V characteristics [117]. A Kane-Sze formula based analytic
average of all observed values, Yi. When the source distribution is not
model is hybridized with curve fitting by using experimentally measured
known, it should be computed on an empirical basis.
data. This approach is used for defining the current-voltage character­
Y(X)
̂ is estimated from a measurement vector X with a feedforward
istics of TFET. The accuracy of the LUT model depends on and is limited
network in Fig. 4. Static cluster topology provides an advantage to
by the experimental work [118].
determine the educated guess in nanoscale devices.
Previously introduced Artificial Neural Network-based models
Where Y(x) is the prediction value of input x, yi is the target or
expressing the interactions among atoms are used for observing the
desired output value for the ith input pattern.
mechanical and electrical properties of the physical and biological sys­
All the inputs of the network are represented by radial basis neuron
tems [119–125]. Deep learning toolboxes are introduced for modern
in the pattern layer. Gradient of the inputs indicates the prediction of the
quantum chemistry, condensed matter physics, and material science to
network. This ability is useful for predicting the interatomic attractions
determine the characteristics of materials [126,127].
in the nanoscale systems.
In this study, the Artificial Neural Network-based hybrid nanoscale
Since the distance calculations in the pattern layer can be used for

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 5. TFET Device Illustration.

Fig. 6. The multiple atomic layered nanoscale device with contacts and illustration of GRNN topology on the device’s atoms.

device model is proposed to simulate TFET device with a multi atomic NEGF equation to procure the scattering rate and self energies. Aim to
layer, as seen in Fig. 5. Each atomic layer of the physical device is calculate the potential profile affected by Gaussian distributed for the
mapped to a pattern layer of GRNN with the same atom and neuron atomic layer level, Poisson’s equations are derived. The comparison of
numbers. In other words, each atom of the physical device is represented the potential profile recursive approach is decided to continue. The data
by a neuron in GRNN, considering the corresponding layer. The device is that educate the neural network is built after the third atomic layer.
layered at the atomic level as neuron layers to imitate neural network Least mean square fitting is applied to the educated data. (Fig. 7)
topology. In the study, the layer range is limited from 7 to 23. In the 25 Σs depend on the density matrix related to the potential U(x) and
atomic layer simulation, the ordinary simulation could not converge must be derived self-consistently. U(x) is also related to electron density
after 24 h at three times. However, the proposed hybrid model achieved with poison’s equation that defines the system’s electrostatic distribu­
simulation in less than 30 min. tion. In nanoscale systems, scattering effects also change the state of the
GRNN is applied to the multiple atomic layered nanoscale device system. Aim to include the scattering process for more accurate device
shown in Fig. 6. models, NEGF procedure an easy way to calculate the mentioned effects.
Simulation is initiated by building the model and the meshes. Then, In NEGF, the scattering process is represented as another contact.
the potential is guessed the first time in order to solve the NEGF equa­ 1
tions. Electron density and the Green’s function are calculated due to the G = [EI − H − Σlead (E) − ΣPhonon (E) ]−

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 7. Flowchart of the hybrid neural network implementation of simulation 2D TFET Device.

Fig. 8. Potential profile(eV) of the device versus length (nm) Blue-cyan-red-yellow lines are the results of NEGF approach, and marked blue-cyan-red-yellow orange
lines are the result of MGRNN. The simulation belongs to 9, 13, 19, and 23 atomic layer devices.

Illustrated TFET device shown in Fig. 6 is addressed for the capaci­ Capacitances are extracted with the definition given by E. Gnani
tance investigation. The device features 20 Silicon crystal lattice-long et al. [128]. The method proposed to calculate the change of the gate
channel and 5 silicon crystal lattice long source/drain regions. Doping charge Qg respect to a small change in the terminal voltages. Method
levels are pinned to 1x1019 cm− 3 . Unit cross sectional area have been derived as:
fixed to 5.43 nm x 5.43 nm.

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 9. Potential profile (eV) of the device versus length (nm) Blue-cyan-red-yellow lines are the results of NEGF approach, and marked blue-cyan-red-yellow orange
lines are the results of Fitted MGRNN. The simulation belongs to 9, 13, 19, and 23 atomic layer device.

Fig. 10. Time-consuming table of NEGF simulation (red) and fitted MGRNN (blue) simulation.

⃒ ⃒ ⃒
∂Qg ⃒⃒ ∂Qg ⃒⃒ ∂Qg ⃒⃒ 6. Test and results
Cgg = Cgd = Cgs = −
∂Vg ⃒Vs,Vd ∂Vd ⃒Vs,Vg ∂Vs ⃒Vd,Vg
The simulation studies have been designed on Datta’s Non-coherent
In all calculations the source voltage is 0 V. A 1 nm thick dielectric is transport model [22]. Gaussian distribution of external potential is
fixed. 1 nm ticked. added to simulate the real device ON state. The model has been imple­
mented in MATLAB R2015a version. All computations were performed
on Intel Core i5 CPU 2.27 GHz with 4 Gb memory.
To analyze the new approach’s computational time benefits,

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

Fig. 11. Total gate and gate-drain capacitances are derived by small changes in the terminal voltage. Voltage steps is chosen 20 mV to compute Cgd .

different device sizes and parameters were conserved for benchmarks. In this difference could be sourced by neural network nature.
order to observe the effectiveness of the approach, different sizes and
parameters were tested. 7. Conclusion
Potential energy values of source contact meet with little differences.
On the other hand, potential energy values of drain contact miss the Simulation tools are getting important in the research of quantum
match. The accumulated charge [129] between the contact and the transport. The transport model is generally derived from the self-
channel is observed for both NEGF and GRNN simulations, as seen in consistent analysis between the attractions of particles. While the de­
Fig. 8. vices’ dimensions decrease, the quantum effects play a critical role in the
The potential energy function of NEGF changes with respect to the device characteristics. To obtain more realistic device models, phonon-
atomic layer. The difference in potential energy for atomic layers could electron attractions and dissipative effects must be taken into consid­
be observed clearly in Fig. 8. Conversely, this change cannot be observed eration for decreasing the size of devices. According to the calculation
in GRNN simulations. The change of GRNN is too small to be distin­ burden and the waste of time, neural network implementation is a new
guished in Fig. 8. approach to overcome the full quantum simulation disadvantages. In the
3rd-degree polynomial fitting is applied to the output of GRNN, as neural network approach, all the atomic layer attractions are defined by
shown in Fig. 9. Potential energy values of NEGF and fitted MGRNN are the network, not full quantum calculations. In our study, a 2D TFET
mismatched after fitting implementation, as given in Fig. 9. In the device was simulated. The time-consuming table of NEGF simulation
channel, energy potential values of fitted MGRNN fluctuates because of and hybrid neural network simulation were compared in Fig. 10. NEGF
the 3rd-degree polynomial fitting. At the end of the device, the simulation of 23 layered atomic device did not converge the solution
mentioned potential functions are matched at a drain contact. after 24 h. However, the hybrid neural network approach is achieved
The time consuming of both methods are given in Fig. 10. The time after one more step. The proposed model’s learning time is about 40 % of
consumption of NEGF is varied from 5700 s to 8300 s. Conversely, the the incoherent simulation model running time for given atomic layers,
time consumption of fitted MGRNN varies from 2500 s to 2800 s while and the results are efficient to calculate the current of homojunction
the device size increases concerning depth. The time consumption of device.
NEGF changes %40 while the time consumption change of fitted In this study, Watson-Nadaraya Kernel was used for modeling the
MGRNN is %12 with increasing device size. homojunction structure. The model must be evolved for heterostructure
For the mentioned simulation environment, NEGF method did not devices in order to implement heterojunction structures. Contrasting
converge the result for 27 atomic layer device. Conversely, fitted types of the kernel will be applied to handle new attractions like a strain
MGRNN continued to simulate the device with the mentioned change at the junctions of different types of material.
ratio.
Extracted capacitances shown in Fig. 11 were compared with Gnani Funding
et al. work. The results are similar in magnitude but concave signal
shape in Gnani et al. work was not observed in this study. The reason of No funding was received for this work.

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A.Ö. Polat and M. Avcı Materials Today Communications 27 (2021) 102294

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