RESEARCH ARTICLE | NOVEMBER 01 2023

Modeling and formation of a single-walled carbon nanotube

(SWCNT) based heterostructure for efficient solar energy:
Performance and defect analysis by numerical simulation
Md Ariful Islam  ; Jobair Al Rafi ; Muhammad Athar Uddin

AIP Advances 13, 115201 (2023)

https://doi.org/10.1063/5.0167228

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31 December 2023 04:58:16

 AIP Advances ARTICLE pubs.aip.org/aip/adv

Modeling and formation of a single-walled carbon

nanotube (SWCNT) based heterostructure
for efficient solar energy: Performance
and defect analysis by numerical simulation
Cite as: AIP Advances 13, 115201 (2023); doi: 10.1063/5.0167228
Submitted: 11 July 2023 • Accepted: 9 October 2023 •
Published Online: 1 November 2023

Md Ariful Islam,1,a) Jobair Al Rafi,2,b) and Muhammad Athar Uddin1,c)

AFFILIATIONS
1
Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Chittagong 4318, Bangladesh
2
Department of Physical Science and Engineering, Nagoya Institute of Technology, Nagoya, Japan

a)
Author to whom correspondence should be addressed: [email protected]
b)
[email protected]
c)
[email protected]

31 December 2023 04:58:16

ABSTRACT
This work introduces a new highly efficient heterostructure solar cell that shows the supremacy of the single-walled carbon nanotube as an
absorber layer and platinum (Pt) as a back contact. This article focuses on the most important process: optimizing the thickness and acceptor
concentration of the absorber layer. Another novel fact in this work is that minorities have been included as a replica of defects and the Auger
hole/electron capture coefficient, and the variations in defects have been shown with some flawless contour plots. As the whole study has been
carried out using a simulator, it might not be completely realistic, but it shows outcomes close to reality. In addition, the use of minorities
takes this simulation work closer to the physical one. A contemporary model—Al/ZnO/TiO2 /SWCNT/SnS/Pt—has been investigated in this
work for efficient performance. At the end of tuning, the input parameters are set at thickness (W) = 1.5 μm, acceptor concentration (NA ) = 1
× 1020 cm−3 , and defects = 1 × 1015 cm−3 . Under these optimum conditions, this model has shown outstanding outcomes: VOC = 1.04 V,
JSC = 41.91 mA cm−2 , FF = 72.12%, and η = 31.57%. Although an efficiency of 32.86% was achieved at NA = 1 × 1021 cm−3 , it is difficult to
keep the acceptor concentration high in reality. Hence, the optimum value of the acceptor concentration is considered at 1 × 1020 cm−3 .
© 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0167228

I. INTRODUCTION Solar energy is essential due to its renewable and sustainable

nature as it provides a clean and abundant source of power without
In recent years, heterostructures received peak attention and emitting harmful greenhouse gases, thus reducing air pollution and
created flawless scope for researchers due to their tremendous per- mitigating climate change.10 Furthermore, solar energy contributes
formance in diverse areas.1 Heterostructures are commonly used in to energy independence, job creation, and economic growth while
solar cells2 to improve their efficiency, as photocatalysts3 to accel- also improving public health and quality of life.11 Due to the nature
erate chemical reactions, in transistors4 to create a high-quality of solar cells’ working procedures, the ability of an absorber layer to
interface between different materials, in nanotechnology5 to create absorb the greatest amount of solar spectra and subsequently cause
materials with unique properties, in LEDs6 to create p-n junctions electrons to be excited to higher energy levels, as well as its capacity
with high efficiency, in quantum computing7 to create qubits, the to transfer excited electrons from the solar cell to a circuit beyond
fundamental building blocks of quantum computers, in magnetic it, is the most important consideration to take into account when
storage devices,8 such as hard drives, to create layers of different choosing an absorber layer.12,13 As an absorber layer, it has a most
materials with varying magnetic properties, and in sensors9 to detect acceptable bandgap that can absorb the excited electrons and trans-
changes in temperature, pressure, and other environmental factors. fer them to the circuit.14 Manufacturing of thin-film photovoltaic

AIP Advances 13, 115201 (2023); doi: 10.1063/5.0167228 13, 115201-1

© Author(s) 2023
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devices has become quite popular over the last decade. Perovskites equations for semiconductor devices: Poisson’s equation, the con-
and organic materials have lately been proposed as novel semi- tinuity equation for free holes, and the continuity equation for free
conductors for manufacturing higher-power solar cells. Researchers electrons.33
have employed a variety of materials (such as CdTe, CIS, and CIGS) Poisson’s equation:
to construct low-cost and high-efficiency solar cells.15 For future
nanoelectronics, optoelectronics, and energy harvesting technology div(εΨ∇) = −ρ. (1)
devices, such as solar cells, light-emitting diodes, touch screens, and
transistors, single-walled carbon nanotubes (SWCNTs) can be used The continuity equation for free electrons:
as direct bandgap materials that correspond to the solar spectrum,
which have distinctive electric and optical properties.16,17 ∂n 1
= di⃗
vjn + Gn − Rn. (2)
In the last decade, researchers identified the multiple pur- ∂t q
poses of carbon nanotubes in solar cells.18,19 Although the uses of
CNTs as light absorbers, transparent electrodes, additives, and car- The continuity equation for free holes:
rier transporters were highlighted in the past decade, in recent years,
∂p 1
CNTs and the other forms of carbon nanotube have got the most = di⃗
vjn + Gp − Rp. (3)
hype as an absorber layer.20–22 The exceptional electrical character- ∂t q
istics exhibited by single-walled carbon nanotubes (SWCNTs) have
piqued the interest of several research teams in the field of semi- This computer-based simulator can be used by specifying the
conductor technology.23,24 These groups aim to integrate CNTs into electrical and optical parameters of each defined layer as the input
hybrid devices composed of CNTs and III-V semiconductors. A parameters of the simulation. It allows modeling of the physi-
hybrid structure of p-SWCNT/n-GaAs was introduced by Georgi cal and electronic structures of heterojunctions, homojunctions,
et al.,25 where the efficiency was found to be 6.55%. Furthermore, multi-junctions, and even Schottky barriers. The individual input
although a crucial contributor to fulfilling both present and future parameters of each layer can be tuned using this simulator.
worldwide energy needs at the terawatt level, there are specific lim- The defined final solar cell’s planar device structure is shown
itations to the sustainability of CIGS technology. These limitations in Fig. 1. Here, a substrate-type device structure is employed,
arise from the usage of rare (Ga or In) elements and the substantial and the design of the heterostructure device’s stacking structure
is mostly influenced by technological viability and the success of

31 December 2023 04:58:16

material expenses due to the considerable demand for it in the dis-
play sector.26–29 A novel approach was introduced by Atowar et al.30 SWCNT-based solar cells.
for creating high-efficiency solar cells based on Cu2 SnSe3 that are The fundamental physical input parameters for the simulation
devoid of cadmium. The cells employ an efficient hole transport process are listed in Table I. The donor concentration (ND ) was
layer (SnS) and an electron transport layer (TiO2 ), which led to an maintained lower (>1 × 1017 cm−3 ) than the others in the first layer
impressive 27% efficiency rate. Oublal et al.31 worked with carbon (ZnO), permitting thermionic emission (TE). At higher values of
nanotubes as an absorber layer and got the most fascinating out- ND (>1019 ), tunneling takes place in the layer and results in ohmic
come, which reflects the possibilities of using carbon nanotubes as contact.35 In addition, the parameter thickness and acceptor concen-
future leading solar cell modules. tration of the absorber layer (SWCNT) have been tuned from 500 to
In this work, a new structure is proposed, and the performance 3000 nm and 4.0 × 1016 to 4.0 × 1021 cm−3 , respectively, for achieving
has been analyzed based on the output and defect behavior. A new reliable outcomes.
single-walled carbon nanotube (SWCNT) based heterostructure
solar cell (Al/ZnO/TiO2 /SWCNT/SnS/Pt) was used, which showed
better efficiency as an outcome along with reasonable open cir-
cuit voltage (VOC ), short circuit current (JSC ), and fill factor (FF).
The model introduced in this work is modified from that used in a
previous study by Athar et al.32 The acceptor concentration (NA ),
thickness (W), and defects that operate as minorities are changed
to achieve the ideal circumstances, and the performance characteris-
tics are observed. In addition, the supremacy of the contact platinum
(Pt) is observed in this work. With the modification of ZnO, Pt, the
SWCNT as an absorber, and defect arrangements, we get a higher
efficiency of 31.57%.

II. NUMERIC DEVICE MODELING

AND SIMULATION PARAMETERS
The proposed structure introduced in this work—Al/ZnO/
TiO2 /SWCNT/SnS/Pt—was analyzed by numerical simulation
using the SCAPS-1D simulator, which is a one-dimensional sim- FIG. 1. Proposed structural model of the device (Al/ZnO/TiO2 /SWCNT/SnS/Pt).
ulator based on the steady-state solution of three fundamental

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TABLE I. Parameters used for simulating the heterostructure cell ZnO/TiO2 /SWCNT/SnS.25,30–32,34

Parameters ZnO TiO2 SWCNT SnS

Thickness (nm) 100 60 500–3000 100
Bandgap, Eg (eV) 3.3 3.26 1.10 1.6
Electron affinity, χ (eV) 4.6 4.20 4.27 4.1
Dielectric permittivity 9.0 10.0 3.40 13.0
CB effective density of states (cm−3 ) 2.2 × 1018 2.0 × 1017 5.0 × 1016 1.18 × 1018
VB effective density of states (cm−3 ) 1.8 × 1019 6.0 × 1017 6.0 × 1017 4.46 × 1018
Electron thermal velocity (cm s−1 ) 1.0 × 107 1.0 × 107 1.0 × 107 1.0 × 107
Hole thermal velocity (cm s−1 ) 1.0 × 107 1.0 × 107 1.0 × 107 1.0 × 107
Electron mobility, μn (cm2 V−1 s−1 ) 100 100 8.0 × 103 15
Hole mobility, μp (cm2 V−1 s−1 ) 25 25 2.0 × 103 100
Donor concentration, ND (cm−3 ) 1.0 × 1017 1.0 × 1016 0.0 0.0
Acceptor concentration, NA (cm−3 ) 0.0 0.0 4.0 × 1016 –4.0 × 1021 1.0 × 1016

Table II introduces the parameters of the front and back contact A. Defect analysis
used in this work. The parameter surface recombination velocity is For physically modeling a heterostructure cell, it is required
used inversely for electrons and holes, which has been clarified by to make a composite with suitable semiconductors. Semiconduc-
the previously published work.30,38 In addition, the work function tors usually need minorities and crystal defects to form a junction.
has been given for individual contacts. Table III shows the interface’s defect parameters for the three inter-
faces, which have been formed with n-type/n-type, n-type/p-type,
and p-type/p-type. Table IV lists the defect parameters for individ-

31 December 2023 04:58:16

TABLE II. Front and back contact parameters.36,37 ual semiconductor layers, which are a function of minorities and
Back contact Font contact crystal defects. In addition, defects are varied from 1.0 × 1015 to
electrical properties electrical properties 1.0 × 1017 cm−3 for a comparatively better outcome.
Parameters Pt Al
Surface recombination III. SIMULATED RESULT AND DISCUSSION
velocity of Structure—Al/ZnO/TiO2 /SWCNT/SnS/Pt
electrons (cm s−1 ) 1.00 × 105 1.00 × 107
Surface recombination
1.00 × 107 1.00 × 105
A. Band diagram analysis
velocity of holes (cm s−1 )
Work function (eV) 5.65 4.26 The comprehension of the device’s attributes is aided by a band
diagram, which is a graph that depicts several key electron energy

TABLE III. Three interfaces’ defect parameters.

Parameters ZnO/TiO2 TiO2 /SWCNT SWCNT/SnS

Defect-type Neutral Neutral Neutral
Capture cross section of electrons (cm2 ) 1.0 × 10−19 1.0 × 10−19 1.0 × 10−19
Capture cross section of holes (cm2 ) 1.0 × 10−19 1.0 × 10−19 1.0 × 10−19
Energy distribution Single Gaussian Single
Total defect density (cm−2 ) 1.0 × 1016 1.0 × 1016 1.0 × 1016

TABLE IV. Individual layers’ defect parameters.

Defects (cm−3 ) Charge-type: neutral 1.0 × 1015 –1.0 × 1017

Auger hole/electron capture coefficient (cm6 s−1 ) 1.0 × 10−26

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levels as a consequence of PV thickness. Figure 2 depicts the energy

band diagram of the proposed heterostructure model where the
SWCNT is used in the absorber layer, which is the main focus of this
study. The band diagram shown in this figure is structured under the
optimum conditions of this work.

B. Effect of absorber layer thickness and acceptor

concentration on PV performance
Acceptor concentration and absorber layer thickness are the
main design considerations that affect solar cell activities. The
acceptor concentration (NA ) and absorber layer thickness must
be tuned to find the optimal range for the best solar cell perfor-
mance. SWCNTs’ acceptor concentration and thickness were tuned
from 4 × 1017 to 4 × 1021 cm−3 and from 0.5 to 3.0 μm, respec-
tively, in order to study the cell performance. Figure 3 shows the
FIG. 2. Energy band diagram of the heterostructure cell ZnO/TiO2 /SWCNT/SnS.
dual impact of absorber layer concentration and thickness on the
PV parameters VOC , JSC , FF, and %η on the investigated structure

31 December 2023 04:58:16

FIG. 3. Simultaneous implications of acceptor concentration and thickness of the absorber layer on the performance [(a) VOC , (b) JSC , (c) FF, and (d) %η] of SWCNT-based
solar cell.

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Al/ZnO/TiO2 /SWCNT/SnS/Pt. The figure demonstrates that the increase in the thickness of the SWCNT layer, primarily because the
concentration of the absorber layer is a key factor in cell performance device’s series resistance increased. Although it is tough to maintain
and that %η may be changed by varying the acceptor concentration high doping at each material, SWCNTs show better efficiency with
of the absorber layer-SWCNT. From Figs. 3(a)–3(d), we can see the higher doping.
cell outputs open circuit voltage, short circuit current, fill factor, and To conclude, each output shows the maximum range of values
efficiency individually. at 1.5 μm thickness, regardless of whether it gets higher or lower.
As shown in Fig. 3(a), while the open circuit voltage varies with In addition, three outputs except JSC show maximum value after a
changes in the acceptor concentration, it remains relatively consis- concentration of 1 × 1020 , although we can set NA until 1 × 1022
tent regardless of variations in the absorber’s thickness. In addition, where we found the efficiency to be 32.86%, but this value would not
the higher range of open circuit voltage is shown after a concentra- be suitable after 1 × 1020 due to the descending behavior of JSC .
tion of 1 × 1020 . Conversely, when the carrier concentration in the Table V shows the summary of the optimum input condi-
SWCNT layer went up from 1017 to 1021 cm−3 , there was a notable tions and the final output parameters that are achieved from this
increase in VOC . This can be attributed to the reduction in the reverse novel structure. These output parameters are comparatively bet-
saturation current that occurs with higher carrier concentrations, ter than those of the previous SWCNT-based work. Besides this,
consequently boosting VOC . As shown in Fig. 3(b), short circuit cur- if we consider the layers of TiO2 and SnS, better outcomes are
rent shows a descending behavior with acceptor concentration, but possible.
it increases with the increase in thickness. After 1.0 μm thickness, it Figure 4 demonstrates the normalized values of four outputs
shows a greater value. The increase in JSC , observed as the thickness (VOC , JSC , FF, and %η) that are plotted individually as a function
of the SWCNT increases, can be attributed to the heightened absorp- of acceptor concentration and thickness. Normalized values are cal-
tion of longer wavelength photons within this layer. The fill factor in culated with reference to the maximum values of the respective
Fig. 3(c) shows a similar behave to VOC , but it does not exhibit a outputs. Maximum efficiency (%η) was achieved by maintaining the
similar value at each thickness. In addition, the major output effi- other outputs (VOC , JSC , and FF) reasonably better. Under optimum
ciency shows its higher value after a concentration of 1 × 1020 and input conditions (W = 1.5 μm and NA = 4 × 1020 cm−3 ), the normal-
a thickness in the range of 1.5 μm. When the acceptor concentra- ized value of %η = 1.0, and other normalized outputs are 0.90 and
tion is lower, the fill factor (FF) exhibited a minor decrease with an above.

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TABLE V. Optimum input (thickness and acceptor concentration) and outputs under optimum conditions.

Optimum input conditions Output parameters at optimized input

−3
W(nm) NA (cm ) VOC (V) JSC (mA cm−2 ) FF (%) η (%)

1500 1 × 1020 1.04 41.91 72.12 31.57

FIG. 4. Normalized value of cell output parameters as a function of (a) acceptor concentration and (b) thickness.

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In order to evaluate the performance of the device, Fig. 5 outcome problems but it does not co-operate when defects are
demonstrates the combined influence of absorber layer thickness increasing.
and defect density on solar cell performance. The analysis explores
the impact of defect density within the range of 1015 to 1017 cm−3
and thickness in the range of 0.5–3.0 μm. It can be observed C. Comparison of results
from Fig. 5 that VOC slightly changes with the thickness, where a Table VI depicts the comparison of optimum input para-
vast change is observed with respect to defect density. VOC shows meters of absorber layers with those of previous similar work.
the maximum output at lower concentration of both parameters. In this study, we analyzed the performance by varying the para-
decreasing the value quite exponentially. JSC follows the same trend meters of the absorber layer and defects, but other parameters along
as VOC : decreasing behavior. However, the value of JSC is higher with the electron transport material (ETM) and hole transporting
when the thickness is in the range of 1.5–3.0 μm, and it affects material (HTM) layer of this composite structure were kept sim-
the value when defects are increasing. Moreover, FF and η largely ilar (ND of ZnO has changed for allowing thermionic emission)
follow the previous two outputs VOC and JSC , respectively. The to those of the previous similar simulation works. In Table VII,
curves show the same variations as VOC and JSC . The value shows the output parameters of this proposed model are compared to
different measurements. After summarizing these, we found that those of the previous analytical and theoretical work, and the ref-
the higher thickness of the absorber layer can partially lower the erences are mentioned in the same table. Again, in Fig. 6, this

31 December 2023 04:58:16

FIG. 5. Impact of defect density and absorber layer thickness on the photovoltaic performance parameters [(a) VOC , (b) JSC , (c) FF, and (d) %η] of the SWCNT-based solar
cell.

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TABLE VI. Comparison of maintained optimum input conditions of the absorber layer.

Acceptor Defect density Auger electron/hole

Structures concentration (cm−3 ) Thickness (μm) (cm−3 ) capture coefficient (cm6 s−1 ) References

ITO/TiO2 /SWCNT/SnS 1 × 1021 1.5 1 × 1014 1 × 10−26 32

ITO/TiO2 /CTSe/SnS 5 × 1017 1.5 1 × 1016 ⋅⋅⋅ 30
SWCNT/GaAs 4 × 1016 0.3 ⋅⋅⋅ ⋅⋅⋅ 25
ITO/CdS/SWCNTs 1 × 1017 0.5 <1 × 1016 ⋅⋅⋅ 31
ITO/CdS/SWCNTs/CBTS 1 × 1017 0.5 <1 × 1016 ⋅⋅⋅ 31
ZnO/TiO2 /SWCNT/SnS 1 × 1020 1.5 1 × 1015 1 × 10−26 This work

TABLE VII. Comparison of performance parameters of the solar cell for different structures.

Structures VOC (V) JSC (mA/cm−2 ) FF (%) η (%) References

ITO/TiO2 /SWCNT/SnS 1.08 41.15 69.02 30.84 32
ITO/TiO2 /CTSe/SnS 0.87 40.84 70.93 27.00 30
SWCNT/GaAs 0.59 13.23 82.22 6.55 25
ITO/CdS/SWCNTs 0.63 42.66 82.84 22.35 31
ITO/CdS/SWCNTs/CBTS 0.82 43.47 86.18 30.92 31
ZnO/TiO2 /SWCNT/SnS 1.04 41.91 72.12 31.57 This work

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FIG. 6. Visual comparison of all output parameters: (a) VOC , (b) JSC , (c) FF, and (d) %η.

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