Heliyon 9 (2023) e19271

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Heliyon
journal homepage: www.cell.com/heliyon

Inorganic novel cubic halide perovskite Sr3AsI3: Strain-activated

electronic and optical properties
Avijit Ghosh a, Md Ferdous Rahman a, e, *, Md Rasidul Islam b, **, Md Shoriful Islam a,
Mongi Amami c, M. Khalid Hossain d, Abu Bakar Md Ismail e
a
Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University,
Rangpur 5400, Bangladesh
b
Department of Electrical and Electronic Engineering, Bangamata Sheikh Fojilatunnesa Mujib Science & Technology University, Jamalpur-2012,
Bangladesh
c
Department of Chemistry, College of Sciences, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia
d
Institute of Electronics, Atomic Energy Research Establishment, Bangladesh Atomic Energy Commission, Dhaka 1349, Bangladesh
e
Solar Energy Laboratory, Department of Electrical and Electronic Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh

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

Keywords: In recent years, inorganic perovskite materials have attracted a lot of attention in the field of solar
Perovskite technology due to their exceptional structural, optical, and electronic properties. This study
Strain thoroughly investigated, using first-principles density-functional theory (FP-DFT), the impact of
Electronic properties
compressive and tensile strain on the structural, optical, and electrical properties of the inorganic
Optical properties
And optoelectronic device
cubic perovskite Sr3AsI3. The unstrained planar Sr3AsI3 molecule exhibits a direct bandgap of
1.265 eV value at Γ point. The bandgap of the Sr3AsI3 perovskite is lowered to 1.212 eV when the
relativistic spin-orbital coupling (SOC) effect is subjected in the observations. In addition, the
structure’s bandgap exhibits a falling prevalence due to compressive strain and a slight rise due to
tensile strain. The optical indicators such as dielectric functions, absorption coefficient, reflec­
tivity, and electron loss function show that this component has a great ability to absorb in the
visible range in accordance with band characteristics. When compressive strain is raised, it is
discovered that the spikes of the dielectric constant of Sr3AsI3 move to lower photon energy
(redshift), and conversely, while growing tensile strain, it exhibits increased photon energy
changing behavior (blueshift). As a result, the Sr3AsI3 perovskite is regarded as being ideal for use
in solar cells for the production of electricity and light management.

1. Introduction

The intriguing properties of organic-inorganic perovskites (OILHP), such as a fair bandgap, ubiquitous availability, outstanding
optical absorption capacity, low reflectivity, and inexpensive manufacturing cost, have recently attracted a lot of experimental interest
in solar technology [1–6]. Although CdTe, CIGS, Sb2Se3, CMTS, and FeSi2 solar cell materials have made tremendous advances in the
PV area [7–11], researchers have started to implement perovskites materials in the PV sector for their outstanding characteristics. In

* Corresponding author. Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering,
Begum Rokeya University, Rangpur 5400, Bangladesh.
** Corresponding author.
E-mail addresses: [email protected] (M.F. Rahman), [email protected] (M.R. Islam).

https://doi.org/10.1016/j.heliyon.2023.e19271
Received 5 June 2023; Received in revised form 10 August 2023; Accepted 17 August 2023
Available online 18 August 2023
2405-8440/© 2023 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).
A. Ghosh et al. Heliyon 9 (2023) e19271

comparison to other semiconductor materials, perovskite materials are able to catch more photons while using a layer with a thickness
of less than 1 μm [12]. In 2022, solar cells based on perovskite-like CsPbI3 can achieve a power conversion efficiency (PCE) of 17.9%
with no HTL [13] and 19.06%, including the HTL layer in 2023 [14]. Solar cells connected to OILHP can display high power conversion
efficiency (PCE), which, in 2022, was 25.8% [15]. This progress has been sped up by improvements to perovskite materials’ properties
over the past ten years. There has been a lot of interest in inorganic perovskites formed of metal halides. Unfortunately, a significant
concern at the moment is OILHP’s trouble with long-term durability. When used in a real setting, these perovskites’ prolonged stability
will be greatly affected because they are highly vulnerable to moisture, wind, sunshine, and temperature [16,17]. As a result, it has
recently become very challenging to address the instability problem with these perovskites.
It is anticipated that substituting an inorganic cation for an organic cation will considerably reduce the heat instability and optical
instability problems of the OILHP solar cells [18,19]. In terms of performance and stability, a few inorganic halide perovskites now
outperform and stabilize OILHP [20,21]. Zhu et al. [22] discovered that inorganic halide perovskites had essentially the same band
edge carrier properties. Recent research suggests that inorganic cubic perovskites are direct bandgap materials with high optical
absorption, making them a strong candidate for LED, semiconducting, and solar energy technologies [23–25]. S. Dahbi et al. examined
the electronic and optical characteristics of Lead-Free Zirconate perovskites doped with various chalcogen impurity concentrations and
found that the VBM and CBM were significantly impacted [26]. Furthermore, L. Zhang et al. discovered that the perovskites solar cells
with inorganic characteristics could sustainably produce large open-circuit voltages [27]. Therefore, it is envisaged that the short­
comings of OILHP would be eliminated with the effective use and production of inorganic halide perovskite materials and their
photovoltaic cells. Sr3AsI3 perovskite, one of the A3BX3 type perovskite materials, has recently drawn significant interest in the field of
solar technology due to its remarkable structural, optical, and electronic properties. It is a novel material as its bandgap was only
calculated by the researchers in previous paper [28], and further investigations (charge density, density of state, phonon dispersion,
optical properties) have been done in this paper. This perovskite has outstanding optoelectronic characteristics, including strong light
absorption, lengthy carrier diffusion lengths, and effective charge transfer. It can be produced cheaply and in large quantities by
synthesizing it from a solution. It is appealing for large-scale device manufacture due to its solution processability, which could result
in affordable and widely available technology. Because of its highly adjustable structure, changes to its composition, crystal structure,
and doping can be made to vary its characteristics. Sr3AsI3 has the potential to be used in solar cells, LEDs, photodetectors, and lasers,
among other devices. Perovskite LEDs offer programmable and efficient light sources, while perovskite solar cells offer high efficiency
and affordable production. High sensitivity, quick response times, and adjustable emission wavelengths are all features of
perovskite-based photodetectors and lasers. However, research on Sr3AsI3 perovskite is still lacking. Consequently, it is crucial to
thoroughly research Sr3AsI3 perovskite.
The bandgap significantly affects the PCE of solar cells since it is responsible for both the generation of nanoparticles and light
consumption. Shockley-Queisser theory predicts that if the bandgap of perovskite solar cells’ components is tuned to be between 1.2
and 1.4 eV, their PCE might reach up to 33% [29,30]. Inorganic halide perovskites are perfect materials for optoelectronic and
photovoltaic systems, but they have one significant flaw: a slightly larger bandgap [31,32]. For inorganic halide perovskite solar cells
to achieve the maximum PCE, the electrical bandgap controllability with various methods is, therefore, crucial [33]. A powerful
technique for altering the atomic makeup and physical characteristics of perovskite materials to make them suitable for solar appli­
cations is strain technology. The latest research on strain-induced material characteristics has revealed a clear interlinkage between the
element used and its structural characteristics [34–40]. For organic-inorganic tri-iodide perovskite materials, it has been observed that
applying a small amount of pressure (below 0.3 GPa) causes a beneficial bandgap reduction and increases the carrier lifetime by 70% to
100% [41]. In a detailed investigation of CsPbI3 under strain, Jing et al. [42] found that by varying the strain insertion in the range of
5% to 5%, the bandgap of CsPbI3 can be adjusted between 1.03 and 2.14 eV. Mohamed Abdelilah Fadla et al. [43] investigated how the
iodine partial replacement greatly increases the material stability in CsPbI3-xBrx perovskites. According to A. K. Hossain et al. [44], the
cubic CsSnCl3, a perovskite of inorganic characteristics, can convert a semiconductor into a metal substance with excellent optical and
electronic properties under compressive strain. By putting stress on CH3NH3GeI3, one can increase the material’s potential for use in
photovoltaics by achieving a greater band gap energy, increased mobility of carrier, and enhanced the coefficients of absorption [45].
According to D. Liu et al. [46], it is possible to successfully modify some parameters of CsGeI3 material, such as bandgap, and dielectric
coefficient by applying compressive and tensile strain. The researchers demonstrated how the impacts of strain reduce the band gap
energy in the perovskite compound CsPbX3 [24]. The amount of applied compressive and tensile strain greatly influences the struc­
tural, electronic, and optical characteristics of Sr3AsI3 perovskite. Higher cations have more nucleons than smaller ones due to their
higher atomic sizes. The ensuing variation in atomic size leads to a shift in the electronic band structure. Broadly speaking, the SOC
effect can change a variety of materials’ electrical characteristics [47,48]. According to a paper, the band structure of halide perov­
skites could result in rending and a bandgap fall of about ~1 eV when taking the SOC effect into account [49]. As a result, it is
imperative to carry out a thorough and methodical investigation of the SOC effect, and biaxial strain fluctuation of APbBr3 perovskite.
Therefore, a comprehensive study about the impact of strain and SOC effect on Sr3AsI3 perovskite is very significant.
In this research, the density functional theory (DFT) approach is used to extensively analyze the strain-induced optical and elec­
tronic properties of Sr3AsI3. We thoroughly investigated Sr3AsI3’s band structure and bandgap customization process. We have mainly
concentrated on how the SOC affects the electronic characteristics of Sr3AsI3 perovskite. To describe the electronic characteristics of
Sr3AsI3, the impact of outside strain just on the modification of both the energy gap and structural characteristics was explored. When
attempting to understand the shifting characteristics of blue and red of the maxima of dielectric at various strain applications, the
absorption spectrum properties of Sr3AsI3 were taken into consideration. One can design the Sr3AsI3 material to be suitable for op­
toelectronic and photovoltaic technologies by modifying its optoelectronic properties.

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2. Details of computational method

The norm-conserving (NC) pseudopotential [50–52] and the Perdew-Burke-Ernzerhof (PBE) [53] exchange-correlation mechanism
were used to transform the Sr3AsI3 perovskite structure to the FP-DFT. It was predicted that the Quantum Espresso simulation program
would produce the DFT [54–57]. The required initial settings were present in the input data, including the Brillouin zone grid, crystal
forms, lattice parameters, and kinetic cut-off energy. The structure’s kinetic energy cut-off and charge density cut-off were changed to
30 Rydberg (Ry) and 220 Rydberg (Ry), respectively, to improve efficiency and performance. When using the vc-relax calculation to
optimize the lattice, the dimension of the k-point (kx,ky,kz) was set to (6 × 6 × 6). The highest set of force tolerance at 0.01 eV/Å and a
convergence threshold value of 106 a.u. were used to derive the self-consistency equation [58]. In structural and ionic adjustment
relaxation investigations, the force convergence threshold of about 10− 3 a.u. was considered. Although there are certain ways to lessen
this error, we have not used corrected PBE for metals in the most recent studies [59,60]. By varying the lattice parameter astrained, the
biaxial compressive and tensile strain was reproduced. We used equation (1) for calculating strain [61],
astrained − arelaxed
ε= × 100% (1)
arelaxed
The unstrained lattice constant is referred to as arelaxed in equation (1). The range of ε , expressed in increments of 1%, ranges from
− 4% to +4% and correspondingly, compressive and tensile strains are indicated by negative and positive strain values. Dynamically
stabilized, the perovskite framework’s optical properties were examined by computing their intricate, photon energy-sensitive
dielectric functions. The optical properties were computed using the theory of time-dependent first-order perturbation provided by
the QE program [62]. Consequently, the complex dielectric component was studied to ascertain the photon’s energy spectrum (eV) at
which it exhibits absorption peaks. The complex dielectric function, ε(ω) = ε1 (ω) + iε2 (ω), is recognized as the essential relationship
for measuring optical absorption coefficients. In order to accurately depict the band structures caused by the large arsenic element, the
SOC effect was also taken into account in the DFT investigation.

3. Result and discussion

3.1. Structural properties

The periodic pattern of Sr3AsI3 has been discovered to be the Pm3 m cubic foundation [63]. Seven atoms comprise the structure’s
unit cell. This substance consists of a face-centered cubic lattice of Sr and As atoms and an octahedral gap filled by I atoms. Both Sr–As’
bonds are 2.84 Å long. Sr-l bonds typically have a length of 2.84 Å. As3− is connected to six equivalent Sr2+ atoms to form
corner-sharing AsSr6 octahedra. There is no angle between the octahedra that share a corner. The fractional coordinates of As, I, and Sr
using the 1a, 3c, and 3d Wyckoff sites, respectively, are (0,0,0), (0.5,0.5,0), and (0,0.5,0), as shown in Fig. 1(a). The k-path of the first
Brillouin zone (BZ) is shown in Fig. 1(b). It is required to compute structural properties before computing the various properties of
Sr3AsI3 perovskite. The structural features were derived using PBE, including the lattice constant value a(Å) which is illustrated in
Table 1. By balancing the overall quantity of energy against the lattice parameter, the lattice constant for Sr3AsI3 that is most envi­
ronmentally friendly has been found. The combination Sr3AsI3 is estimated to have a lattice constant of a = 6.58 Å.
Additionally, the conjunctive and production energy of a certain structure can be employed as effective tools for verifying the
robustness of such a structure [64–66]. It is possible to calculate these energies using equation (2):
EFormation = ESr3 AsI3 − ESrI − EAsI2 (2)

Fig. 1. (a) The most ideal structure of the inorganic perovskite Sr3AsI3. (b) The k-path of the first Brillouin zone to identify the electronic
band structure.

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Table 1
The lattice constant and energy bandgap of Sr3AsI3 were calculated using experimental data and earlier DFT studies.
Structure Lattice constant (Å) Bandgap Energy (eV)

This work Previous work This work Previous work

Sr3AsI3 6.58 6.58 [28] 1.265 (PBE) 1.94 (HSE) [28]

1.94 (HSE)

By using equation (2), we have found that the negative formation energy of Sr3AsI3 exists. This perovskite structure, Sr3AsI3,
displays negative conjunctive and formation energy, demonstrating its stability.

3.2. Phonon dispersion and density of phonon states

Phonon dispersion refers to the relationship between the energy and momentum of phonons in a crystal lattice. Phonons are
quantized lattice vibrations, and their dispersion provides crucial information about the vibrational properties and thermal behavior of
materials. The lattice volume and atomic positions were fully relaxed before the phonon computation was carried out [67,68]. Along
with the high-symmetry points of X-R-M-G-R in the first Brillouin zone, the phonon bands were calculated for the Sr3AsI3 perovskite.
Fig. 2(a)’s dispersion map can be examined to see that the dynamical matrix does not contain any negative frequencies for the
approximation, demonstrating the perovskite’s dynamic stability.
The number of phonon modes per unit energy interval at a specific frequency is represented by the phonon density of states. It
displays the relative strengths of the different phonon modes across a variety of energies. Peaks or features in the phonon density of
state can be connected to certain atomic or lattice vibrations in the material, and they correlate to particular vibrational modes [69].
Fig. 2(b) shows the phonon density of state of Sr3AsI3 for the range of − 2 to 8 THz. Most of the phonons are occupied in the region 0 to
5 THz. The maximum peak of the density of phonon states is around 5.2 eV. It also has an impact on thermal conductivity since it
controls the phonon modes that can be used for scattering and energy transmission.

3.3. Charge density

The investigation of electronic charge density is a crucial component of the evaluation of a component’s electronic properties.
Concerning the overall concentration of charge in a structure’s unit cell, this feature generates a charge density structural map of the
valence electrons. The type of chemical bonding within a molecule is investigated by looking at the total electronic charge density map.
The charge density curve, which typically consists of structural atoms, illustrates how orbital electrons’ ability to accumulate
charges influences the electrical characteristics of atoms. The charge contributions from the distinct elements’ electronic DOS spec­
trum are then introduced and corroborated by the differentiated color density map. Fig. 3(a) and (b), and 3(c) show the mapping image
of the electron density in 2D view, bird’s eye view, and 3D view. High and low intensities are represented by the colors red and blue,
respectively. It is clear that on all planes, the Sr element is the area where charge builds up the fastest, whereas the As atom is where it
depletes. In other words, a covalent bond is suggested by the crossing of the outer electrons between these two parts [70,71]. This
charge distribution method provides strong evidence for the Sr–As atoms’ covalent bonding property. The researchers claim that the
charge density surrounding the atoms is nearly spherical, which indicates the presence of ionic bonding similar to that found in
previously reported perovskites [72,73]. Here, Ionic bonds are indicated by the bonding of the Sr and I atoms. On the other side, As–I
bonds are antibonding features because they have negative population values.

Fig. 2. (a) The phonon dispersion spectrum and (b) Density of phonon states of Sr3AsI3 perovskite.

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Fig. 3. The charge density of Sr3AsI3 structure (a) 2D view, (b) Bird’s eye view, (c) 3D view.

3.4. Electronic properties

Band structure, charge density, and density of states (DOS) are the main factors that affect a substance’s electronic properties [74].
The high equipoise directions and the electronic band characteristics for Sr3AsI3 perovskite structures have been calculated. The
electronic band configurations of the unstrained Sr3AsI3 framework are illustrated in Fig. 4(a). In order to quickly determine the size of

Fig. 4. The electronic (a) band structure and (b) refined structure of PDOS for inorganic Sr3AsI3 perovskite.

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the bandgap, the fermi levels have undergone a zero correction. Along with the k-axis, the cubic structure’s Γ-X-M-R-Γ is considered.
Fig. 4(a) displays the conduction band minimum (CBM) and valence band maximum (VBM), both of which are situated close to the
Γ(Gamma) point. The Sr3AsI3 perovskite is projected to have direct bandgap structures with values of roughly 1.265 eV/1.94 eV based
on calculations utilizing the PBE/HSE function for Sr3AsI3. This result is generally compatible with the values that were previously
published [75,76]. A very common problem with the GGA method is that the bandgap value was plainly underestimated when the
bandgap was evaluated. Additionally, bandgap undervaluation in the (LDA)+U and LDA techniques of approximating local density
was found [77]. To prevent this type of bandgap computing, several specialists have offered a range of solutions, including the GW
methodology hybrid functional [78,79].
In general, the partial density of states (PDOS) illustrates how certain atoms and their varied forms influence the bandgap energy of
the Sr3AsI3 structures. Fig. 4(b) shows the PDOS dispersion in Sr3AsI3 for the range of − 3 to 3 eV. In Sr3AsI3, the forms of Sr and As
hybridized with I are shown to grow across the entire energy spectrum while maintaining the bandgap. It reveals that covalent bonding
is the most fundamental type of bonding between Sr–I and As–I. Sr3AsI3 also involved the transfer of electron charge from Sr and As to I
(Fig. 4(b)), which may be accounted for by the extreme contrast between the atomic states. The contribution of Sr + atoms is almost
nonexistent in the region close to the Fermi level. Our cubic phase study analyzes the density of states close to the valence band of
Sr3AsI3 and finds that the I-2p orbital dominates the analysis, whilst the As-2p orbital and a modest contribution from the Sr-3s orbitals
both play a substantial role in the conduction band.

3.5. The SOC effect on electronic structure

The SOC effect has been taken into account in the computation to accurately predict the band structure because of the presence of
large arsenic ions in the perovskite structure. Fig. 5(a) shows that the SOC effect considerably impacts both the conduction band
section and the valence band sector when the levels of CBM and VBM are modified. The CBM altered in the descending movement
toward the Fermi level, while the VBM fundamentally changed in the ascending movement. Furthermore, the equally spaced point in
the framework is the only spot where the criterion of spin-degeneracy is false since inorganic perovskite crystals lack inversion
symmetry, which results in a band separation [47,48]. Overall angular momentum, which would be created by ls coupling, can be used
to understand the band separation. Here, the angular momentum of spin is s, and the angular momentum of orbital is l. The J has a
value between |l - s| and |l + s|. According to the theory of molecular orbital, the values of l and j in s orbitals are 0 and 1/2, in p orbitals
are 1 and (1/2, 3/2), as well as in d orbitals are 2 and (3/2, 5/2). S is equal to +1/2 and − 1/2 for every orbital. While taking into
account the SOC impact, we noticed the bandgap narrowing. The Sr3AsI3 compound possesses an energy band gap of 1.212 eV
rendering the conduction and valance band towards the Fermi level (Fig. 5(a)). The computed bandgap values for the Sr3AsI3
perovskite both with and without SOC are displayed in Table 2.
The matching PDOS under the influence of SOC was examined to obtain a more in-depth understanding of the band structure of
cubic Sr3AsI3. The PDOS, as shown in Fig. 5(b), confirms that in the presence of the SOC effect, the influence of the Sr atom does not
adhere to any set of rules. Despite the SOC effect separating I-2p and I-3p into p (j = 1/2) and p (j = 3/2), the band edge is not separated
at the high symmetry positions. As seen in Fig. 4(b), the I-2p (j = 1/2) as well as I-3p (j = 3/2) atoms donate the majority of the energy
in the range of − 3 to − 0.6 eV to the VB. On the other hand, As-2p (j = 1/2) as well as As-3p (j = 3/2) make up the energy in the CB side
between 0.6 and 1.9 eV.

3.6. Strain-induced electronic properties

We looked at how applied strain (%) influenced the Sr3AsI3 structure under tensile and compressive strains with and without

Fig. 5. The electronic (a) band structure and (b) refined structure of PDOS for inorganic Sr3AsI3 perovskite with the function of PBE in the presence
of SOC effect.

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Table 2
A cubic Sr3AsI3 perovskite’s predicted bandgap under various tensile as well as compressive strains with and without SOC effect.
% of strain value Compressive strain’s bandgap value (eV) Tensile strain’s bandgap value (eV)

Absence of SOC Presence of SOC Absence of SOC Presence of SOC

0 1.265 1.212 1.265 1.212

1 1.206 1.161 1.315 1.265
2 1.139 1.095 1.361 1.318
3 1.079 1.027 1.417 1.356
4 1.004 0.950 1.447 1.408

applying the SOC effect. A 1% spacing had been used to vary the compressive-to-tensile strain from − 4% to +4% [58]. The VBM and
CBM of the Sr3AsI3 (Fig. 6(a)) frameworks migrated toward the level of Fermi energy, whereas the CBM as well as VBM remained at the
Γ (Gamma)-point under compressive strain (− 4% to 0%). Fig. 7(a) depicts the band configurations under compressive strain while
taking into account the SOC effect of the Sr3AsI3 formation.
Because of the orbital clashing, the bond length among the Sr, As, and I was shortened when the SOC effect was included or
excluded for the compressive strain. Thus, whether or not the SOC effect is included, the straight bandgap is established at the Γ
(Gamma)-point. We observe that higher compressive strain is shown to minimize the bandgap with and without counting the SOC
effect. On the other hand, the effect of applied tensile strain (0% to +4%) on the electronic band structure is also depicted in Fig. 6(c)
for Sr3AsI3 perovskite. Fig. 7(c) depicts the band configurations under tensile strain while taking into account the SOC effect of the
Sr3AsI3 formation. In response to applied tensile strain, the bandgap has increased, as evidenced by the CBM as well as VBM’s deviation
from the level of Fermi energy. Fig. 6(b), (d), and 7(b), 7(d) show the zoom view of Γ (Gamma)-point when the SOC effect was included
or excluded both for the compressive and tensile strain.
A decrease in force between the atoms of Sr, As, and I was caused by the bond’s lengthening due to tensile strain, which also caused
an increase in atomic distance. Thus, whether or not the SOC effect is included, the straight bandgap is also established at the Γ
(Gamma)-point. We observe that higher tensile strain is shown to maximize the bandgap, whether or not taking the SOC effect.
As a result of compressive and tensile strain on the Sr3AsI3 structure, the electronic band structure is a direct bandgap. Fig. 8 and
Table 2 provide a summary of the bandgap modifications of the Sr3AsI3 structure under compressive and tensile strain. The bandgaps of

Fig. 6. The Sr3AsI3 perovskite electronic band structure under (a) compressive and (b) zoom view of compressive strains, (c) tensile and (d) zoom
view of tensile strains without SOC effect.

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Fig. 7. The Sr3AsI3 perovskite’s electronic band structure under (a) compressive and (b) zoom view of compressive strains, (c) tensile and (d) zoom
view of tensile strains with SOC effect.

Sr3AsI3 shifted from 1.004 to 1.447 eV (without SOC) and 0.950 to 1.408 eV (with SOC) when − 4% to +4% of applied strain was used.
It is interesting to observe that Sr3AsI3 maintains its direct bandgap feature across the entire range of applied strain. According to the
Shockley-Queisser hypothesis, it states that this structure can be employed to improve the capacity of a solar cell [29].
Moreover, as strain is applied, the orbital distributions of the particles (Sr, As, and I) fluctuate. PDOS, the partial density of states of
Sr3AsI3 under induced compressive and tensile strain, is displayed in (Fig. 9a and b) and (Fig. 9c and d) without considering the SOC
effect. The 2p orbital of the I atom exhibits activity towards the side of VBM, a little lower than the level of Fermi energy when the
applied strain shifts from − 4% to +4%. As atoms’ 2p orbital controls the majority of the overall DOS in the conduction band section.
Although the DOS’s stable placement and configuration represented by As’s 2p orbital can’t affect considerably by the variation of
induced strain on the section of CBM, the quantity of total DOS performance increments due to varying strain from − 4% to +4%. Fig. 9

Fig. 8. The Sr3AsI3 structure’s energy bandgap in relation to the strain being applied whether or not introducing the SOC effect.

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remarks that the total DOS for the Sr3AsI3 framework is 23 electrons/eV at − 4% strain as well as 36 electrons/eV at +4%. While visible
throughout the whole energy spectrum, the hybridized As–I and Sr–I orbitals are not visible in the bandgap zone.
PDOS, the partial density of states of Sr3AsI3 under induced compressive and tensile strain is displayed in (Fig. 10a and b) and
(Fig. 10c and d) considering the SOC effect. When the applied strain changes from − 4% to +4% with the SOC effect, the I atom’s 2p and
3p orbitals display activity toward the side of VBM, just below the level of Fermi energy. Hence the majority of the total DOS in the
section of CBM is controlled by the 2p and 3p orbitals of As atom. The quantity of overall performance of DOS rises when the applied
strain varies from − 4% to +4%, considering the SOC effect. According to Fig. 10, the total DOS for the Sr3AsI3 structure is 18
electrons/eV at strains of − 4% and 23 electrons/eV at a strain of +4%, considering the SOC effect.
TDOS refers to the total density of states. TDOS of Sr3AsI3 introducing various compressive as well as tensile strains without (Fig. 11
(a)) and with (Fig. 11(b)) considering SOC effect is represented in Fig. 11. We can comprehend more the behavior of the Sr3AsI3’s
structure of the electronic band with the help of TDOS. In unstrained Sr3AsI3, the orbitals of the I atom actually contributes to the TDOS
of the valance band below EF, with a negligible impact from the Sr-5d and As-3d orbitals with the presence and absence of SOC effect.
The orbitals of As atom basically contributes to the TDOS of the conduction band above EF, with a negligible impact from the Sr-5d and
I-2p orbitals with the presence and absence of SOC effect. A bandgap and the material’s congenital semiconducting properties are both
highlighted by the disappearance of a TDOS line in the area of the level of Fermi energy level. Nayak et al.‘s experiment on MoS2
demonstrated that the configuration of the band and amount of bandgap of the material may change significantly when the pressure
changes while staying unaffected by the several types of functional exchange-correlation used [80,81]. The TDOS line shifts in the
direction of the fermi level at compressive strains (0% to − 4%) with the presence or absence of the SOC effect, which increases the
conductivity of Sr3AsI3 materials. On the other hand, the TDOS line deviates from the fermi level under tensile strains (0% to +4%)
with and without considering the SOC effect, which decreases the conductivity of Sr3AsI3 materials. A thorough investigation of the
band structure and density of the state of Sr3AsI3 predicts such a bandgap transition.

3.7. Optical properties

A study of the complicated dielectric functions, electron loss function, absorption coefficient, and reflectivity are included in an
optical quality assessment to determine whether the materials under consideration are acceptable for optoelectronics and solar cell

Fig. 9. The Sr3AsI3 perovskite’s PDOS under various compressive as well as tensile strain (a) − 4%, (b) − 2%, (c) +2%, and (d) +4%.

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Fig. 10. The Sr3AsI3 perovskite’s PDOS under various compressive as well as tensile strain (a) − 4%, (b) − 2%, (c) +2% and (d) +4% with
SOC effect.

Fig. 11. The amount of TDOS of Sr3AsI3 near the Fermi level under different strains (a) without and (b) with SOC effect.

technologies. By modifying the lattice parameter, a thermodynamic method known as biaxial strain can improve a substance’s optical
performance [61]. The stretch-ability of various optical properties of Sr3AsI3 was explored and demonstrated in this study with
compressive (0% to − 4%) as well as tensile (0% to +4%) strains. The symbol ε(ω) represents the dielectric function. It is calculated by
summing two portions, one of which is real and marked by ε1(ω) and the other imaginary and denoted by ε2(ω)
ε(ω) = ε1 (ω) + iε2 (ω) (3)
To derive the actual dielectric function, the Kramers-Kronig transformation [82] is employed, and the elements of the momentum

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matrix [83] are used to calculate the imaginary portion. Fig. 12(a) and (b) show the unstrained and strain-induced real portions of the
dielectric permittivity of Sr3AsI3 at photon energy up to 10 eV. To understand the effects of polarization and dispersion, the real
component of the dielectric constant can be used.
The finest fundamental factor in the real state section of the dielectric function, denoted by the abbreviation ε1 (0), which cor­
responds to the electronic component, is the greatest frequency of zero. The computed value of ε1 (0) for cubic Sr3AsI3 is 7.55 (Fig. 12
(a)). The quantity of ε1(ω), which increased when the material was exposed to optical excitation between ε1 (0) and the maximum
amount of ε1(ω), then quickly reduced, demonstrating the material’s significant capacity for light absorption in this spectral region.
Additionally, the unstrained Sr3AsI3 exhibits positive ε1(ω) values, demonstrating that it is highly reflective and semiconducting. By
altering the biaxial strain, the maxima of the dielectric constant of real sections of the Sr3AsI3 perovskite have been transformed.
Generally speaking, low band gap materials have more significant dielectric constant peaks than greater bandgap components. As a
result, the Sr3AsI3 structure has a higher dielectric constant peak, and the transition occurs where the photon energy is narrow
(redshift) since the growing compressive strain causes the bandgap to reduce. With growing tensile strain, it demonstrates a reduced
dielectric constant peak and migrates where the photon energy is high (blueshift) for the Sr3AsI3 framework.
Fig. 12(c) and (d) show, respectively, the properties of the imaginary component, ε2(ω), of the dielectric function under unstrained
and strained conditions. The imaginary part of the dielectric function is crucial for understanding the absorption of light and the crystal
structure’s capacity to store energy caused by unbiased charge excitations [58]. The hypothetical dielectric function ε2(ω) contributed
to the knowledge of the electronic bandgap, which is significant to the energy of the inter-band transitions close to the Fermi level. The
ε2(ω) values of Sr3AsI3 occupied a significant section of the absorption zone. According to Fig. 12(c), the largest maxima of ε2(ω) for
Sr3AsI3 were found at an optical position of 10.8, indicating that the energy of the absorption photon was close to 0.55 eV. The
dielectric function’s imaginary portion expands and swings toward the long wavelength area under applied strain, as shown in Fig. 12
(d). These fictitious absorption peaks define the valence of the carriers to conduction band motion. The bandgap fluctuations and
lattice constant variations lead the peaks to be offset. The imaginary peaks exhibit red-shift and blue-shift when compressive and
tensile strains are applied (Fig. 12(d)). This condition suggests that tensile as well as compressive strain may result in a tunable ab­
sorption spectral region for the Sr3AsI3 compound under investigation. We also found that the fictitious dielectric fraction is zero for
photon energies greater than 8 eV. The material’s reduced optical absorption and improved optical transparency are revealed by the
absence of ε2(ω) (above 8 eV).
The amount of energy lost by electrons as they move through a dielectric substrate is known as the “electron loss function” [61]. It is
represented by the symbol L(ω), and it also involves examining how a chemical responds to light exposure. The peak in Fig. 12(a)’s plot
of L(ω) for Sr3AsI3 indicates that the energy loss is detected when the emitted photon’s energy surpasses the material’s bandgap. A
formula allows us to see the loss function, L(ω) = j (ε−(ω1)). According to Fig. 13(a), the cubic Sr3AsI3 structure’s L(ω) peaks emerged
between 7 and 10 eV. The estimated electron loss function, L(ω), for Sr3AsI3 was quite significant at a value of 8.5 eV. Separately, the
highest and lowest peaks of loss were discovered at 2.5 eV and 8.5 eV. According to the insignificant presence of L(ω) peaks below 2 eV,
the Sr3AsI3 component would function as an efficient optical absorption layer in the area of the visible photon spectra and IR. It is
revealed that the loss function of the applied strain corresponds to photon energies up to 10 eV of Sr3AsI3. Fig. 13(b) shows the
predicted energy losses of Sr3AsI3 under various biaxial compressive and tensile strain conditions. It has been established that when the
compressive strain for all constructions is raised, a sizable transformation to reduced photon energy is apparent via optical loss
(redshift). Conversely, as the tensile strain is increased, the optical loss likewise exhibits a sizable shift to upper photon energies
(blueshift). Overall, the loss function of Sr3AsI3 has a significant impact on performance, which is an important consideration when
designing and optimizing these materials for specific applications. One essential property of Sr3AsI3 is its absorption coefficient, which
expresses how strongly a compound absorbs light at various wavelengths. The Sr3AsI3 perovskite’s absorption coefficient is influenced
by a number of factors, including the material’s purity, thickness, and crystal structure. The profile of the optical absorption coefficient
for any configuration exhibits traits that are comparable to those of the imaginary component of the dielectric constant [58]. The
visible portion of the electromagnetic spectrum, which normally includes the majority of the sun’s radiation, typically has a higher
absorption coefficient. As a measurement of photon energy without and with biaxial strain, the Sr3AsI3 perovskite material’s ab­
sorption coefficient is depicted in Fig. 13(c) and (d), respectively. The absorption peak definitely exhibits a considerable blueshift with
tensile strain, but it exhibits a significant redshift under compressive strain.
In the spectrum of visible light, the compressed structure has a stronger absorption capacity and the tensile structure has a lower
absorption capacity than the unstrained one. The absorption coefficient of the Sr3AsI3 framework improves in the visible range with
growing compressive strain, which is significant for solar cell implementation. On the contrary, the absorption coefficient of the
Sr3AsI3 structure drops in the visible area as tensile strain is increased. Generally, the Sr3AsI3 perovskite absorption coefficient is a
crucial factor to take into account while building photovoltaic systems based on this material. It might be possible to increase the
effectiveness of these devices and make them more competitive with other types of solar cells by boosting the absorption coefficient.
Reflectivity is the quantity of light that Sr3AsI3 perovskite reflects when exposed to electromagnetic radiation, such as visible light. The
overall reflectivity of perovskite materials can differ significantly depending on factors like composition, crystal structure, and surface
shape. Additionally, the Sr3AsI3 perovskite’s reflectivity may be impacted by the wavelength and angle of incidence of the incident
light. As a measurement of photon energy, the reflectivity of the Sr3AsI3 perovskite material is depicted in Fig. 13(e) and (f),
respectively, with and without biaxial strain. Between 0 and 5 eV photon energy, the reflectance varies most noticeably. The maximum
reflectivity is at 0 eV photon energy. The reflectivity of the Sr3AsI3 framework improves in the visible range with growing compressive
strain, which is significant for solar cell implementation. On the contrary, the reflectivity of the Sr3AsI3 structure drops in the visible
area as tensile strain is increased. The findings of this study on the optical properties of Sr3AsI3 match those of earlier papers pretty well

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A. Ghosh et al. Heliyon 9 (2023) e19271

Fig. 12. The real and imaginary portion of dielectric function with a photon energy of (a,c) without strained (b,d) with strained of Sr3AsI3.

[84]. Materials with bandgaps less than 3.1 eV perform better in visible light device applications [58]. Because of its unique optical
properties, Sr3AsI3 perovskite is a promising candidate for use in a range of applications, such as solar cells, optoelectronics, and optical
sensors.

4. Conclusions

The inorganic perovskite Sr3AsI3 has been studied in terms of its electronic, optical, and structural characteristics using first-
principles DFT calculations. Our analysis of the strain-driven optical properties leads us to the conclusion that the Sr3AsI3 exhibits
the peaks of absorption (blue-shift as well as red-shift) in the vicinity of the ultra-violate to visual spectrum at various induced strains.
The direct bandgap of the perovskite Sr3AsI3 material was likewise determined to be 1.265 eV. The electronic bandgap value of Sr3AsI3
decreases to 1.212 eV in the presence of the SOC effect. The bandgap is observed to drop with growing induced compressive strain,
including or excluding the SOC effect, but to rise with growing induced tensile strain. Furthermore, the peak of the dielectric function
of Sr3AsI3 transfers to greater energy of the photon (blueshift) if the induced tensile strain is larger and shifts to smaller energy of the
photon (redshift) if the induced compressive strain is greater. We believe that the results of our most recent examination will stimulate
additional studies to create the well-known perovskite Sr3AsI3 for application in optoelectronic devices.

Author contributions

Md. Ferdous Rahman, Avijit Ghosh, Md. Rasidul Islam: Conceived and designed the experiments; Performed the experiments;
Analyzed and interpreted the data; Contributed reagents, materials, analysis tools or data; Wrote the paper.
Md. Shoriful islam, Abu Bakar Md. Ismail: Analyzed and interpreted the data; Contributed reagents, materials, analysis tools or
data; Wrote the paper.
Mongi Amami, M. Khalid Hossain: Contributed reagents, materials, analysis tools or data; Wrote the paper.

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Fig. 13. The loss function, absorption, and reflectivity as a photon energy function of (a,c,e) without strain, and (b,d,f) with strain Sr3AsI3.

Data availability

Data will be made available on request.

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have appeared to
influence the work reported in this paper.

Acknowledgments

The authors have extended their appreciation to the Deanship of Scientific Research at King Khalid University, Saudi Arabia for
funding this work through Research Groups Program under grant number R.G.P.2: 219/44.

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