Comparative 1D optoelectrical simulation of

the perovskite solar cell

Cite as: AIP Advances 9, 085028 (2019); https://doi.org/10.1063/1.5110495
Submitted: 17 May 2019 . Accepted: 19 August 2019 . Published Online: 28 August 2019

Gholamhosain Haidari

AIP Advances 9, 085028 (2019); https://doi.org/10.1063/1.5110495 9, 085028

© 2019 Author(s).
 AIP Advances ARTICLE scitation.org/journal/adv

Comparative 1D optoelectrical simulation

of the perovskite solar cell
Cite as: AIP Advances 9, 085028 (2019); doi: 10.1063/1.5110495
Submitted: 17 May 2019 • Accepted: 19 August 2019 •
Published Online: 28 August 2019

Gholamhosain Haidaria)

AFFILIATIONS
Department of Physics, Faculty of Science, Shahrekord University, Shahrekord 64165478, Iran

a)
Corresponding author, E-mail: moh1135@gmail.com

ABSTRACT
The metal-halide perovskite solar cell has risen to the vanguard of photovoltaic research and offers the potential to merge low-cost fabrication
with high-power conversion efficiency. Certainly, simulation along with experimental studies will contribute to a better understanding of the
operation mechanism of PSC and the need to further improve device performance. In this study, the combinations of the optical transfer
matrix method and electrical method based on the solar cell capacitance simulator (SCAPS) were used for 1D optoelectrical modeling of
the planar PSC. In order to investigate the capability of this simple model, most of the related options such as absorption coefficient, optical
reflection, defects, and interface trap were set. The comparison of the optoelectrical simulated EQE and JV curve of the CH3 NH3 PbI3 planar
solar cell with the experimental ones showed that compared to the most only-electrical 1D modeling, the results are more similar to the
experimental ones. However, this 1D model is not fully capable of much matching between the simulation and experimental results. By
comparing the experimental and simulated results, the comparable VOC and JSC , as well as a difference in FF and PCE, are observed. In addition
to the dark saturation current and ideality factor, the resistance losses and ionic emigration, which are not presented in this optoelectrical
model, were introduced as the main factors for describing the differences in the values of the compared parameters.
© 2019 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/10.1063/1.5110495., s

I. INTRODUCTION
As a promising third-generation solar cell (SC), the perovskite
solar cell (PSC) has caused a motivation in scientific research with
the major enhancement of the power conversion efficiency (PCE)
from 3.8% in 20091 to further than 22% in 2017.2–4 The simpler
planar configuration has been often chosen as the PSC structure
compared to a porous scaffold pattern.5,6 The planar PSC com-
monly contains a heterojunction architecture with three main lay-
ers, i.e., electron transport material (ETM), perovskite absorber, and
hole transport material (HTM). The commonly used ETM, per-
ovskite, and HTM are TiO2 , CH3 NH3 PbI3 , and Spiro-OMeTAD,
respectively. Generally, to fabricate efficient planar PSCs, morphol-
ogy control of perovskite films, using new materials, optimizing
device structure, alternative HTM layer and development of effec-
tive fabrication methods are key factors.2–4 For example about the
new HTM layer, inorganic materials are considered as promising
materials for the HTM layer because of their favorable character-
istics, such as high mobility of hole, low cost of fabrication, better
chemical stability, and appropriate valence band position. So, simu-
lation can also play a significant role in choosing an inorganic HTM
alternative.10,11
For optical modeling of the thin-film solar cell, the most valu-
able and common methods are transfer matrix method (TMM) and
finite difference time domain (FDTD).12 The TMM is one of the
most generally used numerical techniques because it is an impres-
sive frequency-domain based on simple matrix operations, which
are computationally light. Moreover, the TMM has been proven to
be a very effective adaptable tool for simulating the performance
of thin-film solar cell structure, geometrical optimization, and con-
tact configuration.2–4 This method, by considering the coherent-
incoherent optical effect, can calculate the reflection and the trans-
mission spectra at each interface as well as the attenuation in each
layer.
In relation to the electrical simulation, the software like the
Solar Cell Capacitance Simulator (SCAPS-1D)17 was used. It is
designed based on three basic semiconductor equations under
steady-state condition (i.e.: the Poisson, the hole continuity, and the

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© Author(s) 2019
 AIP Advances
electron continuity equation). The SCAPS can describe a solar cell
as a series of layers with different optoelectrical properties as well
as defect states of each layer and interface. It is well adapted for the
analyses of homo and heterojunctions, multi-junctions and Schottky
barrier photovoltaic devices, such as PSC.2–4 The other similar one
dimension simulation tools like PC1D, ASA and Amps-1D can be
used for thin-film solar cell and were compared with the SCAPS by
Burgelman et al.22
Beside experimental study, the simulation provides a power-
ful tool that will lead to a better understanding of physics of the
SC and certainly has a major contribution to remove unclear points
of the SC.2–4 Despite the significant progress toward high PCE, a
more practical simulation study is desirable to achieve an improved
understanding of the optical and electrical factors.2–4 There are
some 1D simulation studies about planar heterojunction PSC.2–4
According to options of these 1D codes such as SCAPS, most of
these studies focus more on various factors such as layer thickness,
working temperature, illumination intensity, different solid-state
parameters of layers (mobility, band gap, doping type/concentration
and. . .). Therefore, they investigated the influence of these fac-
tors on the basic parameters of the SC (FF, VOC , JSC , and PCE).
This reference provides a comprehensive study in this regard.29 In
this respect, proper modeling of the absorption layer is of great
importance, especially for the simulation of the EQE spectrum.
But, an analytical model is often used for this purpose. There-
fore, the main purpose of this study is to determine to what extent
the output of the 1D modeling can close to the experimental ones
when complementary optical calculations are considered for optical
absorption.
On the other hand, this study showed that how the combination
of optical and electrical simulations by using simple methods can
be considered as a practical tool for investigating the SCs, regard-
less of another involved effect such as the resistance losses and ionic
emigration. The validity of optoelectrical device modeling was inves-
tigated by comparing the simulation results with the experimental
ones, especially the EQE spectrum and JV curve. Then the difference
between the simulated parameters of the PSC and experimental ones
were comprehensively investigated.
II. METHODOLOGY
A. Optical method
By considering the coherent-incoherent optical effects, the
TMM method was used for calculating the wavelength-dependent
total reflection of the front surface of the SC. Moreover, the absorp-
tion coefficient, α, which is related to the extinction coefficient,
α = 4πk/ λ, were calculated for all layers of the PSC. The outputs
from this model were saved as input ASCII files so that they could be
used in the SCAPS.
The planar PSC is assumed to be composed of different homo-
geneous and isotropic layers. When considering the structure like
this, in terms of the electromagnetic theory of light, several differ-
ent approaches are possible in order to calculate the transmission-
reflection coefficient and parasitic absorption of each layer. One
of the more practical approaches for multilayer structures is to
use the TMM. The stratified structures with isotropic and homo-
geneous media and parallel-plane interfaces can be expressed by
AIP Advances 9, 085028 (2019); doi: 10.1063/1.5110495
© Author(s) 2019
ARTICLE scitation.org/journal/adv
2∗2 matrices.30 Consider a plane wave incident from the left at
a common multilayer structure having m layers between a semi-
infinite transparent ambient and a semi-infinite substrate. Each layer
(j=1 . . . m) has a thickness dj and its optical properties are rep-
resented by its complex refractive index nj = ηj + ikj or complex
dielectric function (εj = εj ′ + iεj ′′ = n2j ) which is a function of
wavelength (energy) of the incident light. The TMM code which
was developed by D. McGehee was used for the optical simulation13
(whenever necessary, the new commands added to the code). There-
fore, the model of the planar PSC (Fig. 1) was used to calculate the
total front reflection versus the wavelength by TMM. The results of
these calculations for the total reflection of each sample as well as the
absorption coefficient (α = 4πk/ λ) in the form of two-column ASCII
files were transferred into the SCAPS code. The refractive indexes
of the material that used in this study have been adapted from this
Ref. 31.
B. Electrical method
For the electrical simulation, the previously calculated param-
eters (include the absorption coefficient files of all layers and total
reflection file from the front surface), along with other required
parameters, were set into the SCAPS (version 3.3.05 under 1 sun).
Baseline input parameters used in the SCAPS are presented in
Table S1 (supplementary material). Most data were taken from
Refs. 32, 33.
The total trap density 109 cm-2 in both interfaces and band tail
defect 1014 eV-1 cm-3 for each layer was introduced to the SCAPS
as well as shallow level donor and acceptor density ND =10% of NA
and NA =10% of ND in HTM and ETM, respectively. Fig. 1 shows
the PSC structure. The multilayer stack glass (FTO-coated soda-lime
glass substrate) was used as the substrate.31
In the SCAPS, the optical absorption coefficient can be set from
either a model or a two-column file format, when it is set from a
model, α(λ) is given by the following equation:
B √
α(λ) = (A + ) hν − Eg (1)
hν
If using this SCAPS’ model for the perovskite layer, the absorption
parameters A and B is usually set to 105 and 0, respectively. But in
this study, the absorption coefficient file method (α = 4πk/ λ) was
used for simulation.
FIG. 1. The model of the PSC for optoelectrical simulation.
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In relation to modeling defects in the SCAPS, they can be set in
both bulk and interface. There are five defect types and distributions
available in the software. It considers the defect in bulk and inter-
faces and provides a variety in types of selection of defect charge.
The energy distribution caused by defects can be a single level, uni-
form distribution, Gauss distribution, and Band tail. The presence of
defects and traps in perovskite and details of their impact are so far
under theoretical and experimental discussion and investigation.34
However, bulk defects in each solar cell layer, as well as interface
defect between active and buffer layers, have been used in this mod-
eling (detailed in supplementary material Table S2 and S3). On the
other hand, the weak exponential tail states were used for the EC
and EV of PSC layers (Table S2). Moreover, two Gaussian distri-
bution defects were also used to simulate deep defect (Table S2).
In addition, the interface traps were also introduced for the con-
tact surfaces between the active layer and adjacent buffer layers
(Table S3).
III. RESULT AND DISCUSSION
The parasitic absorptions of different layers of the PSC and
the total reflectance from the front electrode are shown in Fig. 2(a).

FIG. 2. The optical results of TMM simulation of the PSC which its structure introduced in Fig. 1 (the thickness of the active layer is 800 nm). (a) The parasitic absorption
of each layer as well as the total reflection, (b) Normalized electric field intensity along the PSC in three distinct wavelengths. The inset shows the overall distribution of the
electric field intensity at the different points of the perovskite layer at varying wavelengths.

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Moreover, Fig. 2(b) shows the electric field intensity at the different
position of the PSC and varying wavelengths.
Fig. 2(b) shows that the high field intensity occurs for
wavelengths near the infrared region, where the conventional
CH3 NH3 PbI3 has poor absorption.31 In this regard, the band gap
engineering of the active layer can play an important role in
increasing the solar cell’s efficiency. For example, the band gap
of formamidinium lead iodide (FAPbI3 ) perovskite permits wider
absorption of the solar spectrum which results in an efficient
SC compared with conventional methylammonium lead iodide
(MAPbI3 ).2 Hence, FAPbI3 -based PSCs achieved greater PCE
(∼20%) relative to MAPbI3 -based PCSs(∼15%).2
Fig. 3(a) and 3(b) show the simulated EQE and JV of 1D models
of the planar PSC that its structure was shown in Fig. 1 (The exper-
imental EQE and JV were taken from Ref. 35). For all samples, the
same set of parameters and defects-traps are used which they are
introduced in Table S1-S3. In the S0 sample, without using ASCII file
format of the absorption coefficient (equation (1) was used and the
absorption parameters A and B is set to 105 and 0, respectively) and
without total reflection, the EQE curve is more similar to the ideal
solar cell’s behavior (the square shape). By considering the absorp-
tion coefficient file for S1 sample as well as front reflection file in the
S2 sample, the EQE curves become more similar to the experimen-
tal one (the experimental EQE–JV curve belongs to the laboratory
certified CH3 NH3 PbI3 perovskite SC35 ).
The zero-edge of the S0 ’s EQE corresponds to set band gap
(1.5 eV or ∼826 nm) in SCAPS. For S1 and S2 samples, the absorp-
tion coefficient has zero value after ∼800 nm, which, conforms to the
AIP Advances 9, 085028 (2019); doi: 10.1063/1.5110495
© Author(s) 2019
ARTICLE scitation.org/journal/adv
FIG. 3. (a) Simulated EQE spectrum and
(b) JV curves of different samples (S0 ,
S1, and S2 ). The thickness of the active
layer is 800 nm.
EQE spectra. Fig. 3(b) shows the simulated JV characteristics curves,
which by comparison with the experimental one, the results of the S1
and S2 samples also seem to be more practical than S0 . Therefore, it
can be noted that the S0 sample (without total reflection and by using
the absorption coefficient in the form of formula 1) is simulated
more electrically, and its results are similar to other simulations,18,19
which only used the electrical simulator like SCAPS.
On the other hand, the results of S0 sample do not seem to be
very practical, but, with the step-by-step entrance the optical effects
along with the electrical effects, the results in S1 sample and espe-
cially in the S2 sample will be more similar to the experimental
results. Although the simulated curves seem to be practical, there
is still no complete match between experiment and simulation. For
example, at near UV, there is still no good agreement between the
experimental EQE and the simulated curve.
In the following, Fig. 4 (a and b) shows the variation of the PSC
device performance versus thickness of perovskite. The absorption
coefficient file method (α = 4πk/ λ) and the total reflection from the
front surface were considered for this simulation (Fig. S1 of supple-
mentary material shows the same results when the total reflection is
not considered, but the absorption coefficient file is used).
The simulated solar cell parameters, especially PCE and VOC ,
are increasing more or less steeply up to 700 nm and very gradu-
ally beyond 800 nm. The results show that ∼800 nm thickness is
also satisfactory for proper photovoltaic action. Beyond this thick-
ness photovoltaic performance is growing very slowly due to an
increase in series resistance. While, without optical effects, the thick-
ness of about 400 nm seemed to be sufficient.32 Based on relevant
FIG. 4. (a and b). The optoelectrical
simulated parameters vs. thickness of
absorber (optical parameters, absorption
coefficient file and front reflection file,
were used for this electrical simulation by
SCAPS).
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reference, the notable laboratory certified values for the con-
ventional CH3 NH3 PbI3 PSC is PCE=15.0±0.6%, VOC =1.090 V,
JSC =20.61 mA/cm2 , FF=66.8%.35
At 800 nm thickness of the absorber, the performance of the S2
sample (Fig. 2) is simulated as PCE=19.68%, VOC =1.118, Jsc =21.68,
and FF=81.18. The VOC and JSC are very close to experimental ones
but the simulated PCE and FF are higher than experimental ones.
In order to explain the reasons behind the difference between
the experimental and the simulated SC parameters, the empirical
relation between the VOC and the FF is:36
νOC − Ln(νOC + 0.72)
FF = (2)
νOC + 1
Where νOC = q/ nkTVOC is defined as normalized VOC . According
to this equation, the smaller VOC (and VOC around 1) will result in
lesser FF.
Moreover, the VOC can be expressed as:
kT Jsc
VOC = (n )ln( + 1) (3)
q J0
Where n is an ideality factor, KT/q is thermal voltage, JSC is light
generated current density, and J0 is dark saturation current density.
While JSC normally has a slight variation, the key effect on the
study of VOC variations is J0 , since this may change by orders of mag-
nitude. J0 is directly related to recombination, and thus, inversely
related to the quality of the SC.37 Therefore, since the experimental
SC is influenced by the manufacturing steps, the lower quality of the
experimental cell (parasitic resistive losses) is expected to lead to an
increase in J0 , and thus a decline in VOC and therefore a decrease
in FF.
Equation (3) also reveals the importance of the ideality fac-
tor. The ideality factor is a quantity on the junction quality and the
kind of recombination in an SC. For the ordinary recombination
mechanisms (direct recombination); the n-factor has a value unity.
However, some recombination mechanisms (trap-assisted recombi-
nation) particularly if they are large, may introduce high n-value in
the experimental cell that not only reduces the FF but also offers low
open-circuit voltages.36,38
Graphically, the FF is a degree of the "squareness" and is also
the area of the largest rectangle which will fit in the JV curve. As can
be seen from Fig. 3(b), the experimental JV curve with smaller VOC
and JSC as well as a more rounded portion will result in lower FF.
In fact; some properties such as resistance (shunt and series) and
ionic migration are not introduced in this simulation. The shunt
resistance is typically due to processing defects, rather than weak
solar cell design and the series resistance is mainly due to contact
resistance due to the different layer of the SC. The main impact of
resistances, especially series resistance, is to decrease the fill factor.
Therefore, the simulated SC parameters, in particular, FF, are larger
than laboratory values. So, according to the relation between FF and
PCE (η = Voc Isc FF/ Pin ), decrease in FF, result in lower efficiency.
Finally, looking at Fig. 3(a) again, the quantum efficiency can
be observed as the collection probability caused by the generation
profile of a single wavelength, integrated over the device thickness
and normalized to the incident number of photons. For a typi-
cal SC, while quantum efficiency ideally has the rectangular shape
like the sample S0 , the quantum efficiency is decreased because
AIP Advances 9, 085028 (2019); doi: 10.1063/1.5110495
© Author(s) 2019
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of recombination effects. The difference between the ideal curve
and the experimental one in the three areas of UV, IR, and visi-
ble take place because of different reasons. Front surface passiva-
tion affects carriers generated near the surface. Since blue light is
absorbed very near to the surface high front surface recombination
will disturb the "blue" section of the quantum efficiency. Moreover,
the red response usually reduced due to rear surface recombina-
tion, decreased absorption at long wavelengths, and short diffusion
length. But, the visible region is absorbed into the bulk of SC and low
diffusion length and reflectance decrease the quantum efficiency in
the visible portion of the spectrum. As can be seen in Fig. 3(a), unlike
the electrical simulation (S0 ), the results of this optoelectrical simula-
tion are different from ideal and are closer to the experimental one.
In the case of the PSC, maybe a little reflection and enough diffu-
sion length (exceeding one micrometer1 ) have led to the ideal value
(∼100%) in both experimental and simulated EQE. However, there is
a discrepancy between the results in the range of 350 to 550 nm. This
discrepancy may be due to the disregard of factors like the resistance
losses and ionic emigration.
IV. CONCLUSION
In summary, an optoelectrical model of the planar heterojunc-
tion PSC has developed. By considering the coherent and incoher-
ent optical effects, the TMM has used for optical analysis. Along
with the optical parameters such as total reflection and wavelength-
dependent absorption coefficient, all the capacities of SCAPS elec-
trical simulator, such as absorption coefficient, optical reflection,
defects, and interface trap have been used in this optoelectrical sim-
ulation. It has been observed that the solar cell parameters such as
JV and EQE curves, which have been obtained by this optoelectri-
cal model, are very practical and similar to the experimental results.
This simulation revealed that due to high field intensity at larger
wavelengths, broader absorption could lead to a significant improve-
ment to the SC efficiency. It has been observed, by considering the
optoelectrical effects, the suitable thickness of the active layer should
be extended to ∼ 800 nm. The comparative values of VOC , JSC , FF,
and PCE of the optoelectrical model with laboratory certified exper-
imental one, reveal that achieving proper values of SC parameter,
especially FF and PCE, requires more precision in SC engineering. It
has been found that unsuitable values of shunt and series resistances
of the SC, can absolutely degrade the FF and PCE values. Lastly, this
1D model cannot provide a very close similarity between the simu-
lation and experimental results due to the lack of parameters such as
the resistance losses and ionic emigration.
SUPPLEMENTARY MATERIAL
The supplementary material is available. It mainly contains data
used in electrical stimulation by SCAPS.
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