Solar Energy 173 (2018) 1315–1322

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Solar Energy
journal homepage: www.elsevier.com/locate/solener

Strain and layer modulated electronic and optical properties of low T

dimensional perovskite methylammonium lead iodide: Implications to solar
cells
Narayan N. Soma, P.M.W.P. Sampathb, Shweta D. Dabhic, Venu Mankadd, Satyam Shindee,
⁎
M.L.C. Attygalleb, Prafulla K. Jhaa,
a
Department. of Physics, Faculty of Science, The M.S. University of Baroda, Vadodara 390002, India
b
Department of Physics, University of Sri Jayewardenepura, Nugegoda, Sri Lanka
c
P. D. Patel Institute of Applied Science, Charotar University of Science and Technology, CHARUSAT-Campus, Changa 388 421, India
d
Department of Physics, School of Technology, GITAM University, Hyderabad Campus, Hyderabad 502329, India
e
School of Technology, Pandit Deendayal Petroleum University, Gandhinagar, Gujarat 382007, India

A R T I C LE I N FO A B S T R A C T

Keywords: In the present work we report the effect of quantum confinement, biaxial and uniaxial strains on electronic
Low dimensional perovskite properties of two dimensional (2D), one dimensional (1D) and layered system of Methylammonium lead iodide
Density functional theory (MAPI) in cubic phase using first principles calculations based on density functional theory for its implications to
Electronic properties solar cell. Our studies show that the bandgap of MAPI is dimension dependent and is maximum for 1D. We also
Solar cell parameters
found that the band gap of 2D MAPI can be modulated through application of biaxial strain, which shows linear
relation with strain; compressive strain decreases the band gap whereas tensile strain increases the band gap. 1D
MAPI shows near parabolic response towards strain which increases with compressive and tensile strain. Our
studies show that the 2D MAPI is better for a solar cell due to lower effective mass of electron and hole arising
from the strong s-p anti-bonding coupling. The calculated solar cell parameters suggest that the 2D MAPI is best
suited for solar cell applications. The calculated open circuit voltage, fill factor and efficiency are highest for 2D
MAPI. The highest theoretical efficiency of 2D MAPI is 23.6% with mesoporous (mp)-TiO2 electrode.

1. Introduction et al., 2013). The organic-inorganic halide perovskites have unit cell
generally composed of AMX3 (where A = CH3NH3+, or (H2N)2CH+,
Perovskite crystals with chemical formula ABO3 are known for their Cs+; M = Sn2+, Pb2+ and X = Cl−, Br−, I−) (Mitzi, 2004, 2001). The
complex landscape and useful physical properties such as magnetic, best example of this alternation is Cs which is largest atom in the group
ferroelectric and two dimensional electronic conductivity (Cohen, I to hold cubic perovskite structure but the molecule CH3NH3 is larger
1992; Peña and Fierro, 2001). Last few years have witnessed a tre- than Cs, which makes CH3NH3PbI3 (MAPI where MA represents
mendous effort for the organic – inorganic perovskites not only due to CH3NH3 cation) more stable and perform better than CsPbI3 (Zhang
their more complicated structure than that of organic perovskites et al., 2015). Furthermore, they are known for many interesting prop-
arising due to many possible orientation of organic materials (Baikie erties such as high optical absorption spectra range, a long carrier
et al., 2013) but also due to phenomenal advancement in the solid state diffusion and most importantly tuneable bandgap (Dong et al., 2015;
solar cells (Burschka et al., 2013; Jeon et al., 2014; Jung and Park, Stranks et al., 2013) which leads them to be useful in various appli-
2015; Kim et al., 2012; Lee et al., 2012; Stoumpos et al., 2013; Zhou cations of optoelectronics and photonic devices including solar cells,
et al., 2014). The photovoltaic efficiency in the solid state solar cells has photodetectors, light emitting diodes, field effect-transistors (FET),
reached its maximum about 21% (Jung and Park, 2015; “Natl. Renew. waveguides and nano lasers (Chin et al., 2015; Kojima et al., 2009;
Energy Lab” https://www.nrel.gov/pv/assets/images/efficiency-chart. Snaith, 2013; Tan et al., 2014; Wang et al., 2015, 2016; Zhu et al.,
png.; Zhou et al., 2014). Further, it is observed that the organic cations 2015). MAPI which was first reported by Weber (Weber, 1978) in the
and substitution of metal halides affect the bandgap through alternation cubic crystal structure consequently has been studied intensively as a
of inorganic framework (Eperon et al., 2014; Filip et al., 2014; Noh solid state solar cell due to its high photovoltaic efficiency over 20%

⁎
Corresponding author.
E-mail address: [email protected] (P.K. Jha).

https://doi.org/10.1016/j.solener.2018.06.052
Received 1 May 2018; Received in revised form 2 June 2018; Accepted 12 June 2018
Available online 30 October 2018
0038-092X/ © 2018 Elsevier Ltd. All rights reserved.
N.N. Som et al. Solar Energy 173 (2018) 1315–1322

(Burschka et al., 2013; Green et al., 2014; Heo et al., 2013; Liu et al., Motivated with above facts we have investigated the electronic
2013). properties, optical properties and solar cell parameters of bulk, 2D and
Earlier works show that the orientationally disordered nature of 1D MAPI using first principles calculation based on density functional
organic-inorganic halide perovskites with high effective lattice sym- theory to understand the role of dimensionality on these parameters.
metry on average is origin of their high performance (Frost and Walsh, Further, we explored the electronic of 2D MAPI by varying the number
2016). To maintain high symmetry cubic structure, the ionic radii of A, of layers i.e. by changing layer thickness and applying strain. Our
M and X in perovskite AMX3 should satisfy tolerance factor t (where particular interest in the study of strain dependent electronic properties
t = (RA + RX)/{ 2 (RM + RX)}; RA, RM and RX is atomic radii of MA, Pb is to find out the location of conduction/valence band edges and un-
and I respectively) close to 1. The cubic structure may exists when t lies derstand the mechanism in bulk, 2D and 1D structures. Finally we have
between 0.89 and 1 at finite temperature, smaller t leads to lower calculated the open circuit voltage (Voc), filter factor (FF), short circuit
symmetry such as tetragonal or orthorhombic and t > 1 destabilizes current density (Jsc) and efficiency (η) using Shockley and Quessier
bulk network of cubic phase leading to a two dimensional layered (SQ) model.
structure (Yin et al., 2015). One of the major challenges of bulk MAPI in
the development of solar cells is its poor stability towards moisture and
2. Computational details
oxygen in the environment (Zhang et al., 2015). MAPI has AMX3 three
dimensional lattice framework. The slow radiative recombination (Zhu
The calculations in the present study were performed using state-of-
et al., 2015) arising from the low exciton binding energy together with
art first principles calculation based on density functional theory (DFT)
the poor stability of these MAPI materials can produce unstable op-
within the plane wave pseudopotentials as implemented in Quantum
eration and fast degradation in light emitting devices (Yang et al.,
Espresso code (Giannozzi et al., 2009). The exchange correlation in-
2015). However, the lower dimensional MAPI characterized by in-
teraction was treated within the generalized gradient approximation
organic layers spaced using organic ligands (Mitzi et al., 1994) provided
(GGA) given by Perdew, Burke and Ernzerhof (PBE) (Perdew and Burke,
an excellent combination of structural and photophysical properties,
1996). An energy cutoff of 150 Ry is used for electronic wave function
such as dimension dependent bandgap (Ishihara et al., 1989), increased
for bulk, two-dimensional and one-dimensional MAPI. A grid of
exciton binding energy and better stability compared to bulk MAPI
7 × 7 × 7 for bulk, 7 × 7 × 1 for two-dimensional and 7 × 1 × 1 for
(Yang et al., 2015). Recently, a two dimensional (2D) hybrid solar cell
one dimensional MAPI was sampled in reciprocal space. Brillouin zone
device consisting of a layered perovskite absorber has been fabricated
(BZ) integration was performed using Monkhorst-Pack convergence
under ambient conditions (Cao et al., 2015; Liu et al., 2016; Zhou et al.,
analysis. The energy convergence value between two consecutive steps
2016), which has better moisture stability compared to the bulk phase
was chosen as 10−4 eV and maximum Hellmann-Feynman force acting
(Cao et al., 2015). The electronic structure study using density func-
on each atom was less than the 0.001 eV/Å to achieve a good con-
tional theory (DFT) including relative spin-orbit coupling effect shows
vergence. After successful prediction of bandgap in MAPI with different
an increase in energy bandgap (Eg) of MAPI due to the confinement
order of confinement, layer and strain, we calculated optical properties
effect in 2D structure (Kamminga et al., 2016). In addition, several
of Bulk, 2D and 1D MAPI with random phase approximation (RPA)
types of hetero-structures have been developed combining MAPI and
using the long wavelength expression for imaginary part of dielectric
carbon materials such as graphene, fullerenes and carbon nanotubes
tensor (Bercx et al., 2017; Gajdoš et al., 2006; Harl et al., 2007). The
(CNT) for enhancing stability, reducing drifts and hysteric effects to be
real part of the dielectric tensor is determined using the Kramers-Kronig
used in semi-transparent flexible and high sensitive photo resister solar
relation. After acquiring the dielectric function, we have calculated the
cells (He et al., 2015; Jeng et al., 2013; Lee et al., 2015; Li et al., 2014;
absorption coefficient α = hc k ̂(E ) with h and c as Planck’s constant
4πE
Shao et al., 2014; Spina et al., 2015; You et al., 2015). The one di-
and speed of light respectively. Here
mensional (1D) MAPI in nanowire forms has been successfully used in a
field effect phototransistor fabrications (Spina et al., 2016). The sensi- k ̂(E ) = (εr (ω)2 + εi (ω)2) −εr (ω) .
tization of individual CNT-FETs with a network of MAPI nanowires
resulted quite good light responsivities and external quantum effi- 3. Results and discussion
ciency.
The performance of a solar cell depends very much on open circuit Before starting the calculation of the different properties of MAPI in
voltage (Voc) which is quite high in the case of perovskite based solar various circumstances such as under confinement, with different
cells (Yin et al., 2015). The ratio Voc/Eg of MAPI indicates its suitability number of layers and strain, we developed the optimized structure of
to be used as a solar cell absorber which is comparable with some of the bulk, two-dimensional (2D) and one dimensional (1D) MAPI which are
best solar cell absorbers (Yin et al., 2015). Yin et al calculated the solar presented in Fig. 1(a–c). The 2D structurewas modeled by introducing a
cell parameters such as Voc, short circuit current (Jsc) and Fill Factor vacuum of 20 Å between two MAPI layers in Z direction whereas we
(FF) as a function of absorber thickness for MAPI and found matching introduced vacuum of 20 Å along Y and Z directions for modelling the
quite well with available experimental values except FF (Yin et al., 1D structure. Table 1 summarizes the optimized lattice constants and
2015). Further, previous studies show that the Voc and FF of any device energy bandgap for all considered structures. There is a good agreement
highly depends on the high level of perovskite absorbers, conduction between the present and available experimental (Baikie et al., 2013;
band (CB) of mesoporous (mp) electrode such as TiO2 and transporting Egger and Kronik, 2014; Quarti et al., 2015; Stoumpos et al., 2013) and
hole materials (Ryu et al., 2014). theoretical (Egger and Kronik, 2014; Quarti et al., 2015; Yin et al.,
Besides confinement, strain which is unavoidable due to mismatch 2015) data. It is noteworthy that the present electronic band structure
between substrate and grown structure plays a vital role in fabrication calculations are carried out without consideration of spin orbit coupling
of a device including solar cells. Previous studies have shown that the (SOC) as it is found that the SOC underestimates band gap in this case
strain is a powerful strategy to tune electronic properties of low di- (Quarti et al., 2015). In addition, it is also found that the inclusion of
mensional systems (Dabhi and Jha, 2015; Logan and Peng, 2009; Pillai SOC in Pb-based compounds does not alters their structural proerties
et al., 2016). Another aspect which can be useful to tune the electronic (Whalley et al., 2017). We found that the presnet GGA calculations give
and optical properties for new electronic and optical devices is tuning better results as compared to scalar-relativitic SR(SOC)-DFT, SOC-GW
number of layers in a 2D materials (Bernardi et al., 2017; Song et al., and even matches with SR-DFT calculations for bulk MAPI (Quarti
(a − a)
2016). The strain is defined as ∊= 0a , where a 0 and a are the lattice et al., 2015). The better results in our case than other more complicated
0
constants for unstrained and strained structures respectively. methods can be attributed to the cancellation of errors. Fig. 2(a–c)
present the electronic band structure of bulk, 2D and 1D MAPI, which

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N.N. Som et al. Solar Energy 173 (2018) 1315–1322

Fig. 1. Atomic model for the cubic phase of MAPI. (a) bulk, (b) two-dimensional and (c) one-dimensional.

Table 1 clearly show an increase in the bandgap as increasing the degree of

Calculated lattice constant (Å) and band gap for bulk, two dimensional and one confinement i.e. going from bulk to 2D to 1D structure. Table 1 together
dimensional Methylammonium lead iodide (MAPI) in cubic phase along with with Fig. 2 clearly depict that the confinement significantly affects the
other available data. bandgap. It is clearly seen from the band structures that the nature of
Lattice parameter (Å) Bandgap (eV) Electron Hole band gap in MAPI does not change with the order of confinement. The
effective effective direct bandgap of 1.675 eV at R-point, 2.24 eV at M-point and 2.42 eV
mass(me) mass(me) at X-point of the BZ is observed for bulk, 2D and 1D respectively. De-
tailed analysis of the band structure for bulk depicts that the valence
Bulk
6.46 1.675 0.29 0.31 band mainly consists 5s and 5p orbitals of I and 6d and 6s orbitals of Pb.
a = 6.28a, 6.31b, 6.33c, 6.39d 1.53d, 1.14d, 0.35 g 0.31 g The upper most valence band has strong antibonding coupling between
6.38 h,a = b = 6.49c = 6.50 h** 1.28e$,1.69e# 0.18 g(soc) 0.21 g(soc) I p and Pb s orbitals with negligible contribution of Pb d orbital and are
1.62e$$,
predominantly found between −3 eV and 0 eV. The MA cation does not
0.59e##,1.52f
2D show any contribution around the band edge, which has the range from
a = b = 6.383, c = 20 2.242, 2.24f* 0.24 0.29 −7 eV to −9 eV. The lowest conduction band is mainly contributed by
1D Pb p and I s orbitals. In case of 2D MAPI, due to confinement in z-
a = 6.38, b = c = 20 2.42 0.21 0.27 direction there is a strong antibonding coupling between s orbital of Pb
a atom and p orbital of adjacent I atom. The contribution of Pb p orbital is
Ref. Stoumpos et al. (2013) exp.
b more in the case of 2D MAPI as compared to its bulk counterpart.
Ref. Baikie et al. (2013) exp.
c To understand the effect of degree of confinement on bandgap of
Ref. Quarti et al. (2015) exp.
d
Ref. Frost and Walsh (2016) PBE.
bulk, 2D and 1D MAPI, we have plotted the partial density of states
e
Ref. Quarti et al. (2015) exp. #(300 K), SOC-GW$, Scalar relativistic(SR)- (PDOS) in Fig. 3. We found that the methylammonium ion (CH3NH3+
DFT$$, SOC##. i.e MA) does not play any direct role in alteration of electronic prop-
f
Ref. Cao et al. (2015) exp.,*Bandgap of (CH3(CH2)3NH3)2PbI4 erties. It shows weak dependence on the orientation of MA ion in in-
g
Ref. (Yin et al. (2014b). organic framework due to weak Van der Waals interaction (Yin et al.,
h
Ref. Egger and Kronik (2014) PBE,**lattice parameter for pseudo cubic 2014a). It is seen from the PDOS that the conduction band minimum
(CBM) is influenced by p orbital of the Pb atom, whereas the valence
band maximum (VBM) is influenced by s and p orbitals of I atom. The
ratio of DOS at valence band edge and conduction band edge is highest
in 1D MAPI, which indicates greater relaxation rates for holes than

Fig. 2. Electronic band structure of cubic MAPI : (a) bulk, (b) two-dimensional and (c) one-dimensional MAPI.

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N.N. Som et al. Solar Energy 173 (2018) 1315–1322

1D MAPI indicating lesser absorption efficiency compared to bulk and

2D MAPI. From JDOS, it is clear that the absorption efficiency is highest
for 2D MAPI and hence it is most suitable for the solar cell.
Above results clearly show promising electronic and optical prop-
erties for 2D MAPI. To ensure that the 2D MAPI is best suitable for solar
cell, we have calculated the Voc, FF, Jsc and η and presented them in
MAPI Tio2
Table 2. The Voc is calculated using expression Voc = ELUMO −ECB (for
MAPI PCBM
mesoporous (mp)-TiO2 electrode) and Voc = |EHOMO |−|ELUMO |−0.3 (for
phenyl C61 or C70 butyric acid methyl ester (PCBM) electrode) (El alamy
Tio2 PCBM
et al., 2017), where ECB and ELUMO are conduction band minima of
TiO2 and LUMO level of PCBM. The TiO2 and PCMB are used as me-
soporous (mp)-TiO2 electrode and phenyl C61 or C70 butyric acid me-
thyl ester (PCBM) electrode (Bourass et al., 2013; El alamy et al., 2017;
Ryu et al., 2014). The schematic of the solar cell fabrication is presented
Tio2
in Fig. S1. In our calculation, we consider the ECB = 4.0 eV and
Tio2
ECB = 3.2 eV (Bourass et al., 2013; El alamy et al., 2017). Table 2
Fig. 3. Partial electronic density of states (PDOS) for bulk, two-dimensional and depicts that the maximum Voc is found as 1.75 eV, 2.15 eV and 1.14 eV
one-dimensional MAPI. for 1D, 2D and bulk MAPI respectively in case of TiO2. The calculated
Voc is then used to calculate the fill factor using expression
ϑ − ln(ϑ + 0.72) q×V
FF = oc ϑ +oc 1 ; ϑoc = K Toc (Green et al., 2014; Leilaeioun and
electrons. Further, the high DOS near valence band generate and oc B

transfer more electrons and are responsible to enhance optical prop- Holman, 2016). The theoretical Jsc (short circuit current density) can be
∞
calculated using equation Jsc = ∫0 eA (E ) Isun (E ) dE ; Isun is the photon
erties of MAPI. The performance of a solar cell depends on its band gap,
flux density from AM1.5G spectrum and A (E) is absorbance. The at-
optical absorption and electric transport efficiency of carriers that de-
tainable current density for a particular bandgap can be obtained by
pends on their effective mass. Keeping this in view, we have calculated
integrating the spectral distribution.
the effective mass of electron and hole by a parabolic fitting to the band
Photovoltaic cell efficiency is universally accepted due to Shockley
edge along R-X, M-Г and X-Г directions for bulk, 2D MAPI and 1D MAPI
and Quessier (SQ) that depends on band gap (Eg ) of material gives
respectively. The effective mass of electron and hole is calculated using
∂2 ∈ (k )
−1 A (E ) = 1 for E ≥ Eg and A (E ) = 0 for E < Eg , while under spectro-
equation m∗ = ħ2 ⎡ ⎤ . The effective mass of electron and hole in scopic limited maximum efficiency (SLME) absorbance is thickness
⎣ ∂K2 ⎦
2D and 1D MAPI is lower compared to its bulk counter-part due to the dependent given as A (E ) = 1−e 2αL ; α is absorption coefficient and L is
flat bands near band edge. Moreover, balanced effective mass for all thickness of material (Yu and Zunger, 2012). We use SQ in our calcu-
cases shows ambipolar condition. The lower effective mass of electron lation for Jsc. The calculated efficiency of solar cell of bulk, 2D and 1D
FF . Jsc . Voc
and hole, which arise from the strong s-p anti-bonding coupling, is quite MAPI obtained using η = ; Pin is the AM1.5 solar irradiation of
Pin
useful for a p-i-n configuration. This suggests that the 2D MAPI is better −2
100 mW cm is presented in Table 2. Our results on solar cell para-
for p-i-n configurations of thin-film solar cells. However, this is not true meters agree well with earlier reported experimental (Gelmetti et al.,
for 1D MAPI where confinement occurs in two directions. The upper 2017; Liu et al., 2013; Ryu et al., 2014) and other theoretical (Sha et al.,
most bands of valence band region is contributed by I s orbital with 2015; Yin et al., 2015) values within the constraint of thickness of
negligible contribution of Pb d and Pb s orbitals. The s-p antibonding absorber. Our calculated efficiency however is about 14% lower than
coupling is weaker compared to both bulk and 2D MAPI leading to a the efficiency obtained by Sha et al. (2015) which can be attributed to
large bandgap. This suggest a different use of 1D MAPI particularly in the use of light trapping and angular restriction structure using re-
light emitting diode (LED), field-effect transistor etc. (Spina et al., flecting surface and lower absorber thickness. The efficiency is highest
2016). for 2D MAPI followed by bulk and 1D MAPI in case of TiO2. These
suggest that the 2D MAPI is most promising candidate to be used in
4. Implications to solar cell solar cell.
The solar performance parameters can be tuned using electronic
For a material to be used in solar cell applications, we have to bandgap of materials. With this motivation, we tuned the electronic
calculate solar cell performance parameters such as open circuit vol- properties of MAPI by applying biaxial and uniaxial strain respectively
tage, short circuit current density, fill factor and efficiency (Bercx et al., to 2D and 1D MAPI. We have imposed strain in the present calculations
2017; Ryu et al., 2014; Yin et al., 2015). The optimization of optical and from −6% to 6% for both and present bandgap variation with strain in
dielectric properties of perovskite solar cell is a crucial issue (Ryu et al., Fig. 6(a). It is clear from this figure that the bandgap of 2D MAPI in-
2014; Yin et al., 2015; Zhou et al., 2016). Fig. 4(a & b) present the creases on imposing tensile strain (positive strain) and reduces im-
calculated real and imaginary parts of the dielectric constant εr (ω) and posing on compressive strain (negative strain). However, in case of 1D
εi (ω) respectively for bulk, 2D and 1D MAPI. MAPI, the bandgap increases in both tensile and compressive strains
The absorption coefficient plays a vital role in the fabrication of and shows parabolic behavior with strain. In case of 1D MAPI a direct
solar cells. The photon with smaller energy than the band gap of ma- bandgap nature is observed (Fig. S2(a)). Moreover, after applying
terial cannot be absorbed hence leading to no absorption and causes a uniaxial strain an increase in bandgap is found without altering the
loss of energy. The dielectric function is highest around 4.2–4.5 eV for band nature. It is clearly seen from Fig. 6(b) that only energy of con-
all cases. It attains minima around 4.6–5.0 eV suggesting MAPI to be duction band minima (CBM) at X (CBM-X) and CBM at Γ (CBM- Γ)
transparent for high-energy incident photon and exhibit metallic nature increases with respect to strain. The parabolic nature of bandgap versus
in this region. The absorption coefficients, which depend on joint strain emerges from the parabolic nature of CBM-X. In case of 2D MAPI
density of state (JDOS), can be calculated using dielectric constants. a progressive opening of bandgap upon increasing tensile strain is ob-
Fig. 5(a) presents the absorption spectra of bulk, 2D and 1D MAPI, served (Figs. S2 and Fig. 6(c)) and band nature is changed after ap-
which clearly depicts a blue shift confirming an increase in the bandgap plying compressive strain as energies of conduction band minima at M
of 1D MAPI as compared to bulk and 2D. In the case of 1D MAPI, higher (CBM-M) and valley (CBM-V) crosses each other at −4% strain i.e.
photon energy is required for the absorption of photons compared to turns indirect in nature. Further, we analyzed the effect of number of
bulk and 2D counterparts. Fig. 5(b) shows that the maximum JDOS for

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N.N. Som et al. Solar Energy 173 (2018) 1315–1322

Fig. 4. (a) Calculated real part of dielectric constant and (b) imaginary part of dielectric constant of bulk, 2D and 1D MAPI.

Fig. 5. (a) Absorption coefficient and (b) joint density of state (JDOS) of bulk, 2D and 1D MAPI.

Table 2
Calculated Solar cell parameters.
System TiO2 PCBM

2
Voc(eV) FF Jsc(mA/cm ) η (%) Voc(eV) FF Jsc(mA/cm2) η (%)

Bulk 1.14 0.89 21.2 21.5 1.04 0.88 21.2 19.4

1.04a 0.73a 21.3a 16.2a 1.07b 0.59b 12.5b 7.89b
1.19c 0.89c* 19.2c* 20.33c* 1.35d& 0.91 d& 25.27 d& 30.0d&
1.35d** 0.91d** 22.3d** 26.8d** 1.305 d&& 0.91 d&& 25. 97 d&& 30.88 d&&
2D 2.15 0.93 11.8 23. 6 1.74 0.91 11.8 18.7
1D 1.75 0.92 8.6 13.8 1.17 0.90 8.6 9.1

a
Ref. Ryu et al. (2014)exp.
b
Ref. Gelmetti et al. (2017) exp.
c
Ref. (Yin et al. (2015) theor.
* We have calculated fill factor using Voc and efficiency.
d
Ref. Sha et al. (2015)theor. Calculations considering flat and perfect mirror at 200 nm**, 500 nm& and 1000 nm &&
thickness.

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N.N. Som et al. Solar Energy 173 (2018) 1315–1322

5. Conclusion

In the present paper, we report electronic properties of a prospective

solar cell material methylammonium lead iodide (MAPI) in bulk, 2D
and 1D forms. The quantum confinement affects the band structure of
MAPI. The CH3NH3 (MA) ion contributs less in the band structure of
bulk MAPI whereas it plays a major role in tuning the bandgap of 2D
and 1D MAPI. In case of 1D and 2D, DOS depicts that holes relaxation
rate is much greater as compared to bulk. On applying tensile and
compressive uniaxial and biaxial strains on 2D MAPI, there is a direct to
indirect band transition beyond 4% of compressive strain in the case of
2D MAPI. However, no such effect is observed in 1D MAPI. The band
gap of 2D MAPI decreases with the increase in the number of layers. We
have also calculated the solar cell parameters such as open circuit
voltage, fill factor, short circuit current density and efficiency of bulk,
2D and 1D solar cell material MAPI. Our study reports that the solar cell
parameters of MAPI are highly influenced by confinement, strain and
number of layers (2D case). The Voc, FF, Jsc and η are highest in case of
2D MAPI followed by 1D and bulk. The efficiency is highest with 23. 6%
in case of 2D MAPI. The solar cell parameters obtained in the present
studies show trend similar to earlier studies. The present studies bring
out the fact that the 2D MAPI is best-suited material for solar cell. The
present studies show that the 2D and 1D will be useful for future tun-
able hybrid perovskite-based light emitting diode, photodetectors and
solar cells.

Acknowledgement

Authors are thankful to SERB (SB/S2/CMP-0005/2013) and DST

(DST/INT/SL/SLP-21/2016) for financial support. SD is thankful to
DST for INSPIRE Fellowship Award. VM acknowledges the young sci-
entist award from Science and Engineering Research Board (SR/FTP/
PS-05/2014), Government of India.

Appendix A. Supplementary material

Supplementary data associated with this article can be found, in the

online version, at https://doi.org/10.1016/j.solener.2018.06.052.

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