The structural, electronic, elastic, and optical properties of new double perovskite Cs 2 CdPbI 6 were investigated using a DFT and SCAPS-1D simulation

doi:10.21203/rs.3.rs-5263095/v1

The structural, electronic, optical and elastic properties of the cubic double perovskite Cs₂CdPbI₆ were calculated using a density functional theory DFT. The calculated values were reported to evaluate the photovoltaic (PV) performance of new device structures using the SCAPS-1D solar cell simulation software. The simulation findings demonstrate that the FTO/ETL/ Cs₂CdPbI₆/HTL which exhibited an efficiency of 32.06%, Voc = 1.4 V, Jsc = 27.99 mA/cm² and FF = 81.69% at 300 K temperature. The effect of the absorber and ETL thickness, capacitance–voltage, current density–voltage, and quantum efficiency characteristics, series resistance, shunt resistance was also evaluated for the devices. The results of these simulations provide valuable insight that will be useful in the development of efficient double perovskites solar cells based on Cs₂CdPbI₆.

Double perovskite

DFT

SCAPS-1D

Cs 2 CdPbI 6.

photovoltaic

Perovskite materials have rapidly gained attention due to their abundance on Earth and their ease of manufacturing, prompting significant interest among researchers. Their versatile properties have made them a focal point in various fields, with particular significance in solar cells and renewable energy technologies. Notably, their remarkable efficiency, surpassing 31% [1, 2], in solar cell applications has positioned them as an up-and-coming candidate for advancing sustainable energy solutions.

Halide perovskites with a chemical formula of ABX₃ have become a breakthrough material for photovoltaic solar cells. The most common halide perovskite is CsPbI₃, where Cs⁺, Pb²⁺, and I- occupy the A, B, and X sites respectively [3], long carrier diffusion lengths, high photoluminescence (PL) quantum yields, and high defect tolerance are among the great photoelectric features of the inorganic, which ensures its remarkable optoelectronic qualities [4]. We've integrated cadmium into the standard perovskite material we previously discussed in our research on perovskite solar cells. We opted for this modification because cadmium is widely acknowledged for its role in shielding iron from corrosion and safeguarding various devices and aircraft. Additionally, it serves a purpose similar to lead in batteries. We intend to bolster the stability of the perovskite material, both in the short and long run. We anticipate that this inclusion will enhance the perovskite's structural stability and elevate its photoelectric properties. It is known that both cadmium and lead are recognized as toxic elements with detrimental effects on human health and the environment. When considering their use in composite materials, it becomes crucial to acknowledge and address these inherent risks. Strategies can be employed to mitigate the potential harm posed by these substances. Research efforts often focus on encapsulation techniques or modifications to the material's structure, aiming to confine it in a way that diminishes its potential for environmental release or human contact.

This investigation focused on exploring the characteristics of the double perovskite Cs₂CdPbI₆, developed based on CsPbI₃. This compound belongs to the general formula ABB'X₆, where A represents Cs₂ occupy the 8c Wyckoff position, B stands for Cd occupy the 4a Wyckoff position, B' is Pb occupy the 4b Wyckoff position, and X signifies I₆ occupy the 24e Wyckoff position. By pressing, the reported stability of the cubic phase (space group: Fm-3m) in these double perovskite halides, including Cs₂CdPbI₆, has been documented in literature published in [5]. Experimental (for Cs₂PbI₃) verification of this stability has also been established and corroborated by multiple sources [6, 7, 8]. Additionally, the photovoltaic performed simulations of solar cell performance by using SCAPS-1D with heterojunction structure of FTO/ETL/ Cs₂CdPbI₆/HTL shows the most efficient optimized PCE with PCE of 32.06%, Voc = 1.4V, Jsc = 27.99 mA/cm² and FF = 81.69%, these results were definitely recorded without defect density, without resistances, and at a room temperature of 300 K.

In this research, we are deeply investigated using DFT and SCAPS-1D simulation software.

II.1. First-Principles Calculations of the Cs₂CdPbI₆ Absorber Using DFT

We employed density functional theory (DFT) methodologies, specifically solving the Kohn-Sham equations [9] using the full potential linearized augmented plane wave (FP-LAPW) method within the WIEN2k computational code [10]. We first performed the procedure of accurately determining the coordinates of the indium atoms using a dedicated program. Subsequently, we studied the structural properties using the Generalized Gradient Approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional, due to its known precision in such calculations.

Density Functional Theory (DFT) is a widely used method for calculating electronic properties of materials. However, standard DFT methods often underestimate the band gap, and we used the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential to modify the exchange potential and spin-orbit coupling (SOC) to account for relativistic effects in order to get accurate bandgap estimates. This combination enhances the accuracy of the bandgap calculations, providing results that are closer to experimental values [11, 12, 13].

The muffin tin radius sphere (RMT) for each of the three atoms was adjusted to 2.5 (Bohr) for our computing setup. Furthermore, the values of 8, 12, and 1000 for each of the three critical input parameters—Rkmax, Gmax, and Kpoint—were selected with care. These parameters correspond to 256 plane waves and a (10\(\:\times\:\)10\(\:\times\:\)10) mesh in the First Brillouin zone. Furthermore, a threshold energy of -6.0 Ryd was selected to effectively separate the valence from core states in our calculations.

II.2. SCAPS-1D Numerical Simulation

In the simulation of solar cells, we employed the n-i-p planar perovskite solar cell configuration, comprising FTO (Fluorine-doped Tin Oxide), ETL (Electron Transport Layer), Perovskite layer, and HTL (Hole Transport Layer), as illustrated in Fig-5. The simulation was conducted under standard conditions, with a temperature of 300 K, constant illumination at 1000 W/m² (AM1.5G), an electron-hole thermal velocity of 10⁷cm/s, and a defect density of 10¹⁵/cm^− 3. The simulation of solar cells was conducted using the renowned SCAPS-1D program [14]. Table 6 contains a comprehensive list of all key simulation parameters.

A. Structural properties

For all calculations, we'll focus on a comprehensive examination of the structural properties. Specifically, we'll delve into the cubic-phase perovskite binary, which belongs to space group 225. Employing a meticulous approach, we aim to compute diverse volume energies. By employing the Murnaghan equation, we'll generate an Energy-Volume (E-V) diagram. This diagram will encapsulate crucial structural parameters, including the equilibrium volume, crystal lattice characteristics, Bulk modulus, and its derivative. These findings will be visually represented in Fig-2, offering a clear depiction of our analyses.

In the cubic A₂BB'X₆ double perovskite structure, the bivalent metal cations B⁺² and B'⁺²are each surrounded by 6 halogens (X) to form a BX₆ octahedron. These octahedra share each halogen with two adjacent metal cations, B and B', where in the perfectly cubic system, the BX and B'X bonds align to create a BXB' angle of 180 degrees. Regarding the atomic arrangement within the cube, the A cations are situated at the cube's center, while the B' cations occupy the vertices. Meanwhile, the B anions are positioned at the midpoint of the cube's edges. This specific crystalline lattice belongs to the space group Fm-3m (number 225). The first Brillouin zone exhibits a cubic shape, illustrated in Fig 1-b. The high-symmetry points Γ and L, are respectively located in reciprocal coordinates at (0,0,0) and (1/2,1/2,1/2). The cubic unit cell comprises one molecule, and the atoms' Wyckoff positions within this cell are as follows: Cs at 8c (0.25, 0.25, 0.25), Cd at 4b (0.5, 0.5, 0.5), Pb at 4a (0, 0, 0), and I at 24e (0.23902830, 0, 0). Visual representations of the crystal structures for these compounds are depicted in Fig-1.a, b and Table 1.

Table 1: Structural properties of Cs₂CdPbI₆ with GGA-PBE.

Approximations

Atom

GAP

(ev)

RMT

x

Y

z

Mesh parameter (Å)

Space group Fm-3m

N° e^-

GGA-PBE

Cs

Cd

I

Pb

1,23

2,5

0,25

0

0.23902830

0,5

0.25

0

0,25

0

12,4456

225

172

The ground state properties of Cs₂CdPI₆ are obtained by employing a fully relativistic calculation based on FP-LAPW: PBE_GGA and TB-mbj+SOC. The “all-electrons” total potential approximation is currently one of the best approaches for treating a strongly correlated system. We use the WIEN2k code for calculating all parameters and properties [10].

The common procedure used to determine structural properties near equilibrium is to evaluate the total energy of the system for different values of the lattice volume. The results obtained are then fitted to an equation of state.

In the present work, we used the Brich Murnaghan equation [15] which is given by the following expression:

The derivative of the compression modulus B’ is determined from the equation [16]:

The following Fig-2 represents the variation of energy as a function of volume with GGA-PBE of the double perovskite Cs₂CdPbI₆.

Fig-2 illustrates the energy values, plotted against volume, exhibit a convergence across all approximations. The results obtained are shown in Table 2. A high compressibility modulus B for Cs₂CdPbI₆ reveals that it is more rigid and less compressible. In general, a greater compressibility modulus indicates that the material is less compressible, and vice versa, with a smaller lattice constant. A material's ability to withstand compression is indicated by its compressibility modulus, and its derivative gives information on the amount of pressure or stress the material can withstand. The calculated structural parameters align well with each other, demonstrating the precision of the calculations conducted. Notably, as demonstrated by earlier research, our results strongly align with those of other investigations on double perovskites [17, 18].

Table 2 shows calculated lattice parameters (Å), bulk modulus (B), derivative B′, minimum total energy (Etot), and GAP (eV) using PBE-GGA.

Compound	a(Å)	V(a.u³)	B(GPa)	Bp	Etot(Ry)	GAP (eV)
Cs₂CdPbI₆	12.4456	3250.7608	17.2192	3.9552	-169639.247478	1.23

B. Electronic properties

The difference between the states at the valence band maximum (VBM) and conduction band minimum (CBM) determines the electronic band gap. Thus, by using the TB-mbj+SOC approximations, it has been determined that this compound is a semiconductor with an indirect gap of 1.9 eV at the L-X point in the Brillouin zone, based on the displayed band structure curves in Fig. 3.a and the coordinates of the sites stated.

The PBE-GGA calculations estimate the band gap less than the experimental data because in DFT calculations, the wave functions in the ground state are used, while as we know in reality, the excited states with higher energies are also effective in the band gap magnitude [19]. Although TB-mbj yields better outcomes than the experimental ones, as shown in several research, such as [20] Consequently, mbj+SOC is the most similar.

The Total Density of States (DOS) was calculated for the investigated compounds using the TB-mBJ potentials to examine the contributions of different elements to the valence and conduction bands in the double perovskite Cs₂CdPbI₆. Fig-3.b shows the total DOS for Cs₂CdPbI₆ and Cs, Cd, Pb, and I atoms, calculated using the TB-mBJ potentials.

The total DOS plots display zero deviation at the Fermi level with both potentials applied, confirming the semiconducting behavior deduced from the electronic band structure plot. Indium and a very small amount of cadmium are the major contributors at the top of the valence band, while the conduction band is primarily composed of Cs, I, and very little Cd orbitals.

The obtained results will be used in subsequent calculations to determine the effective masses of electrons and holes, as well as the effective conduction and valence band densities. Additionally, these results will aid in calculating the shallow uniform acceptor density.

C. Optical properties

The optical characteristics and other parameters were computed using the GGA-mbj approximation. The major optical characteristics analyzed are displayed in Fig.4-a, b, c, d, and e, together with the absorption coefficient α(ω), refractive index n(ω), optical loss factor L(ω), reflectivity R(ω), and the epsilon dielectric functions ε(ω) = ε₁(ω) + iε₂(ω).After the dielectric function was calculated, which is represented as ε(ω) = ε₁(ω) + iε₂(ω), the real ε1(ω) and imaginary components iε₂(ω) of the frequency-dependent dielectric function are shown in Fig.2-a.The real component, ε₁(ω), characterizes the material's polarization in response to light-matter interaction Fig.4-a. Notably, it exhibits a peak at 2.7 eV (459.204 nm) and subsequently diminishes for other energy intervals. The imaginary part of the dielectric function, iε2(ω), provides an estimation of the light absorbed by the perovskite material. We notice four clearly visible peaks recorded at 3.05eV, 7eV and 8.8eV which is equivalent to values of (406.505nm), (177.120nm), (140.89nm) of the longest waves. This indicates, or these peaks indicate, electronic transitions from the valence band to the conduction band [21]. This information offers valuable insights into the material's optical response and absorption characteristics across different energy levels in the visible spectrum.

The absorption coefficient α(ω) and the degree of light penetration into the perovskite material are depicted in Fig.4-b. The visible region's value falls between 300 nm (1.1 × 10⁷ cm^-1) and 900 nm (1 × 10⁴ cm^-1), the largest value is in the visible field at 450 nm(3,0eV), and it reaches an absorption value is about 1.3×10⁷, as for the ultraviolet field only(9.0ev), the absorption value exceeded the threshold of 5.2×10⁷cm^-1.

Optical loss factor L(ω) as can be seen in Fig.4-c, the value of the lost energy for the structure that we are studying (Cs₂CdPbI₆) is weak, especially in the visible field, which does not exceed 0.1eV. This shows the effective value of our material in the field of solar cells. The value of energy lost increases substantially in the UV field, reaching 0.78 eV at 158 nm [22]. The refractive index of light, n(ω), as it interacts with the perovskite material is displayed in Fig.4-d. Its value in the visible ranges from 0.6 at 300 nm to 0.01 at 900 nm, with a resonance peak at 387 nm and a maximum value of 0.65. In the UV field, it fluctuates between decreasing and increasing, reaching its greatest value at 133 nm.

The reflectivity R(ω) in Fig.4-e indicates the quantity of light reflected by the perovskite material. Its value in the visible area ranges from 0.01 (300 nm) to 0.09 (900 nm), there are one maximum values at 427nm, estimated at 0,202. As for the ultraviolet field, the same thing exists, there is a fluctuation of decrease and increase, and as the wavelength decreases, the reflection increases significantly.

These calculated values are consistent with various calculations previously performed on perovskite materials mentioned in [23,24], and after analyzing the results of the optical properties, the studied perovskite material (Cs₂CdPbI₆) it is somewhat suitable in solar cells and we will see that in the next study.

D. Elastic properties

A material's elastic characteristics are crucial in deciding how it will behave under stress and if it can regain its original size and shape after being distorted by an outside force. Understanding a material's elastic characteristics is crucial for understanding how it will behave and remain stable in a variety of natural environments. Therefore, we extracted the main constants that are known in various previous research and studies [25-27]. Table 5-a and b displays the elastic constants (ECs) that we compute using the IRelast package interfaced within Wien2k. There are four different wave velocities: transverse = 1235.81 (m/s), longitudinal = 2345.48 (m/s), average = 1381.76 (m/s), and debye temperature = 110.161 (K).

It is known that in the elastic properties, there are conditions that determine the stability of the cubic phase of materials:

C11-C12 > 0, C11 > 0, C44 > 0, and C11 + 2 C12 > zero, and also B > 0 By [28] calculating these conditions, the stability of our structure in the studied phase is revealed suggesting that these compounds are elastically stable [29-32], as we mentioned, the results are shown in Table 5(a,b).

Table 5(a) Elastic constants of cubic Cs₂CdPbI₆.

*c11*	*c12*	*c44*
28.743 (GPa)	7.949 (GPa)	4.778 (GPa)

Table 5(b): The elastic constants for Cs₂CdPbI₆ were calculated using additional elastic parameters such as bulk modulus, anisotropy factor, Young modulus, poison ratio, Pugh ratio (B/G), and Cauchy's pressure.

*Elastic Parameters*	*Value*
B (in GPa)	14.88
A	0.46
G (in GPa)	7.03
E (in GPa)	2.02
ʋ	0.29
G_v(in Gpa)	1.29
B/G	2.12
B/C44	3.11
C11–C12 (in GPa)	20.79
C11–C44 (in GPa)	23.96
G′	10.38
*G_R*	6.10

E. Solar cell simulation

At this point, we will examine the outcomes of the investigated material, perovskites, in solar cells utilizing the structure illustrated in Fig.5. It is important to consider variations in the energy levels of the conduction and valence bands within heterogeneous connections. The details entered into the program are summarized in Table 6, drawing from information obtained from prior experiments and articles. In the upcoming section, we will elucidate the process of acquiring parameters for perovskites (Cs₂CdPbI₆).

Table 6: Physical parameters used in our simulations scaps-1d.

	HTL-CBTS	Cs₂CdPbI₆	ETL-TiO₂	FTO
Layer thickness( μm)	0.05	Varied	0.1	0.3
Dielectric constant dk	5.4	4.1	10.00	3.50
Band gap Eg (eV)	1.9	1.9	3.260	4.00
Electron affinity chi (eV)	3.6	3.9	4.200	9.00
Effective conduction band density (cm⁻³)	2.2E+ 10¹⁸	1,05E+20	1E+21	2.200E+18
Effective valence band density (cm⁻³)	1.8E+10¹⁹	1,7E+19	2E+20	1.80E+19
Electron mobility (cm² V⁻¹ s⁻¹)	30	555.1	20	2.00E+1
Hole mobility (cm² V⁻¹ s^-1)	10	89.89	10	1.00E+1
Shallow uniform donor density Nd (1/cm³)	-	0	5E+19	1.E+21
Shallow uniform acceptor density Na (1/cm³)	1 E+18	1.4E+15	-	-
Defect density cm^-3	1E+15	Varied	1E+15	1E+15
References	[33,34]	/	[35]	[36]

E. 1. Optimising the various layers' thicknesses

Determining the optimum thickness for ETL and both the perovskite layer Cs₂CdPbI₆ and layer HTL is our objective at the beginning, so determining the optimal thickness for each layer gives them the greatest benefit by absorbing light to the maximum extent and transferring charges efficiently. within a range spanning between 0.1 and 1 μm, while we took the thickness of the FTO layers as 0.3μm.

As depicted in Fig-6.a and 6.b, the impact of varying the thickness of both the Hole Transport Layer (HTL) and Electron Transport Layer (ETL) was not distinctly evident. Nevertheless, the thickness of the HTL layer had a slight effect, as we recorded a four-degree increase in efficiency and current, while the voltage change was not clear. The fill factor decreased significantly, indicating that the thickness of the HTL hinders the recombination of the electron-hole pair. Thus, for the ETL and HTL layers, the ideal thickness is found to be 0.1 µm and 0.5 µm, respectively. As a result, we will proceed to examine the impact of the double perovskite thickness in the device by setting the thickness of the ETL and HTL layers at 0.1 µm and 0.5 µm, respectively.

The effects of perovskite layer thickness on device performance are shown in Figs.6-c, 6-d, and 6-e. Important characteristics are much improved when the thickness is increased from 0 µm to 1 µm, as Fig.6-c illustrates: efficiency rises from 18.1% to 32%, the fill factor increases from 52% to 81.6%, the current density reaches 28mA/cm², and the voltage is 1.4V. The J-V curve in Fig-6.d supports these results, aligning with the absorption data shown in Fig-6.e.

These improvements are attributed to the perovskite layer’s ability to effectively absorb and trap light, especially within the 380 nm to 500 nm wavelength range, beyond which the absorption rate decreases. While these findings align somewhat with the results from Fig-4.b except that here we have an absorption rate for four layers FTO/ETL/Cs₂CdPbI₆/HTL.

E. 2. Effect of Cs₂CdPbI₆ Defect States

After optimizing the thickness of the layers, we simulate the variation in defect density of the double perovskite Cs₂CdPbI₆ layer, as well as a defect in the density between the interface HTL/Cs₂CdPbI₆ we change the density defect as 10⁸/cm³ to 10¹⁸/cm³. The PSC performance of Cs₂CdPbI₆ and HTL/Perovskite with variations in defect density is displayed in Fig.7-a and b, for the defect density of double perovskite, we recorded a deterioration of the photoelectric parameters after the defect density reached 10¹⁴/cm³. As for the defect density between the surfaces, the voltage and current were not affected, but the efficiency decreased, especially after a defect density of 10¹²/cm². However, the fill factor increased after this value, but slightly.

E. 3. Impact of series and shunt resistances in PSC

The impact of series resistance is illustrated in Fig-8.a. The data indicates that as series resistance Rs increases, the performance of perovskite solar cells (PSC) is adversely affected. With an elevated Rs, the open-circuit voltage (Voc) of the device experiences a slight increase from 1.2503 V to 1.2506V. But the short-circuit current (Jsc) doesn't change at 27.68 mA/cm², whereas power conversion efficiency (PCE) and fill factor (FF) drop from 70.97% to 61.79% and 24.61% to 21.40%, respectively. Notably, highly conductive fluorine-doped tin oxide (FTO) has limited contribution to Rs. Consequently, the resistance of the materials is the main factor that determines Rs. Rs greatly reduces the device's fill factor and, in some situations, also affects the open-circuit voltage (Voc) at the interface between semiconductors and metal. This increases power loss and lowers power conversion efficiency overall [33].

Fig.8-b illustrates the effect of the Resistance shunt on the device's performance specifications from 10³ to 6×10³ Ω.cm², yet the RS stayed at 0.0 Ω.cm2, unchanged. We found increments in Voc, FF, and PCE values from 1.2248 V to 1.2450V, FF 25% to 85.61%, and PCE 1.11% to 18.84%, respectively, the current was not affected by this change and remained in value 27.7415 mA/cm², Manufacturing defects mainly contribute to resistance shunt as can be seen in the curves the resistance did not effectively affect the device. Higher resistance shunts allow for higher current flow via the p/n junction by lowering its resistance [34, 35].

Author Contribution

Mohamed GHALEB ''writting original draf'Amina ARRAR 'suppervisor ' HADJ Chich Ali 'methodology'Hadjer BENDJILALI 'software'Otmane ZERROUKI'reviewed the manuscript'

Notes: The authors declare no competing financial interest

Acknowledgment

We are grateful to the University of RELIZANE for supporting this work, which is included in the project of PRFU N° B00L02UN480120220002. Furthermore, the first author gratefully acknowledges Prof. Marc Burgelman, University of Ghent, Belgium for providing the SCAPS-1D.

C. Teixeira, P. Spinelli, L. A. Castriotta, D. Müller, S. Öz, L. Andrade, A. Mendes, A. D. Carlo, U. Würfel, K. Wojciechowski, D. Forgács, Charge Extraction in Flexible Perovskite Solar Cell Architectures for Indoor Applications – with up to 31% Efficiency. Adv. Funct. Mater. 2022, 32, 2206761. https://doi.org/10.1002/adfm.202206761
Mohamed Ghaleb, Amina Arrar, Zaza Touaa, Optimization and Performance Analysis of a TiO2/i CH3NH3SnBr3/CsPbI3/Al (BSF) Heterojunction Perovskite Solar Cell for Enhanced Efficiency, ACS Omega20238 (40), 37011-37022 https://doi.org/10.1021/acsomega.3c03891.
Li, N., Zhu, Z., Li, J., Jen, A. K.-Y., & Wang, L. (2018). Inorganic CsPb1− x Sn x IBr2 for Efficient Wide-Bandgap Perovskite Solar Cells. Advanced Energy Materials, 8(22), 1800525. doi:10.1002/aenm.201800525.
J. Mater. Chem. A,”Stability of the CsPbI3 perovskite: from fundamentals to improvements”, Journal of Materials Chemistry A, 2021, 9,11124,DOI: 10.1039/d1ta01252e.
Samah Al-Qaisi, D.P. Rai, Bakhtiar Ul Haq, R. Ahmed, Tuan V. Vu, M. Khuili, Sohail Afzal Tahir, Hala H. Alhashim,”First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)”,Materials Chemistry and Physics,https://doi.org/10.1016/j.matchemphys.2020.123945.
G.Volonakis, M.R. Filip, A.A. Haghighirad, N. Sakai, B. Wenger, H.J. Snaith, F. Giustino, Leadfree halide double perovskites via heterovalent substitution of noble metals, The journal of physical chemistry letters, 7 (2016) 1254-1259.
G.Volonakis, A.A. Haghighirad, R.L. Milot, W.H. Sio, M.R. Filip, B. Wenger, M.B. Johnston, L.M. Herz, H.J. Snaith, F. Giustino, Cs2InAgCl6: a new lead-free halide double perovskite with a direct bandgap, The journal of physical chemistry letters, 8 (2017) 772-778.
M.R. Filip, X. Liu, A. Miglio, G. Hautier, F. Giustino, Phase diagrams and stability of lead-free halide double perovskites Cs2BB′ X6: B= Sb and Bi, B′= Cu, Ag, and Au, and X= Cl, Br, and I, The Journal of Physical Chemistry C, 122 (2018) 158-170.
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133–A1138.
P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski, F. Tran, and L. D. Marks, WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Austria, 2018).
Tran, F., Blaha, P., & Schwarz, K. (2007). Band gap calculations with Becke-Johnson exchange potential. Journal of Physics Condensed Matter, 19(19). https://doi.org/10.1088/0953-8984/19/19/196208.
Koller, D., Tran, F., & Blaha, P. (2012). Improving the modified Becke-Johnson exchange potential. Physical Review B - Condensed Matter and Materials Physics, 85(15), 155109. https://doi.org/10.1103/PHYSREVB.85.155109/FIGURES/6/MEDIUM.
Becke, A. D., & Johnson, E. R. (2006). A simple effective potential for exchange. Journal of Chemical Physics, 124(22). https://doi.org/10.1063/1.2213970/920551.
Burgelman, M., Nollet, P. and Degrave, S. (2000). Valencia, Vol. 361, pp.527–532.
F. D. Murnaghan, The Compressibility of Media under Extreme Pressures, 30 (9) 244-247, https://doi.org/10.1073/pnas.30.9.244
F.D., Murnaghan (1944), "The Compressibility of Media under Extreme Pressures", Proceedings of the National Academy of Sciences of the United States of America, 30 (9): 244247, Bibcode:1944PNAS...30..244M, doi:10.1073/pnas.30.9.244, PMC 1078704, PMID 16588651.
S. Al-Qaisi, D.P. Rai, B.U. Haq, R. Ahmed, T.V. Vu, M. Khuili, S.A. Tahir, H.H. Alhashim, First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I), Materials Chemistry and Physics, https://doi.org/10.1016/j.matchemphys.2020.123945.
AjinkyaBhorde, Ravindra Waykar, Sachin R. Rondiya, Shruthi Nair, Ganesh Lonkar, Adinath Funde, Nelson Y. Dzade, and Sandesh Jadkar,’’Structural, Electronic, and Optical Properties of Lead-Free Halide Double Perovskite Rb2AgBiI6: A Combined Experimental and Density Functional Theory Study’’,ES Materials and Manufacturing,2021, 12, 43-52, DOI: https://dx.doi.org/10.30919/esmm5f1042.
Mahsa Afsari, Arash Boochani, Mohammadreza Hantezadeh, Electronic, Optical and Elastic properties of cubic perovskite CsPbI3: Using First-principles study, Optik - International Journal for Light and Electron Optics http://dx.doi.org/10.1016/j.ijleo.2016.09.013.
Laurien, M., & Rubel, O. (2021). Benchmarking exchange-correlation potentials with the mstar60 dataset: Importance of the nonlocal exchange potential for effective mass calculations in semiconductors. https://doi.org/10.1103/PhysRevB.106.045204.
Elfatouaki, F., Farkad, O., Takassa, R., Hassine, S., Choukri, O., Ouahdani, A., Ibnouelghazi, E. A., Abouelaoualim, D., & Outzourhit, A. (2023). Optoelectronic and thermoelectric properties of double halide perovskite Cs2AgBiI6 for renewable energy devices. Solar Energy, 260, 1–10. https://doi.org/10.1016/J.SOLENER.2023.05.032.
C. Chen, S. Hsiao, C. Chen, H. Kang, Z. Huang and H. Lin, J. Mater. Chem. A,’’ Optical Properties of Organometal Halide Perovskite Thin Films and General Device Structure Design Rules for Perovskite Single and Tandem Solar Cells’’,2014, https://doi.org/10.1039/C4TA05237D
Ramesh Sharma, Aditya Dey, Sajad Ahmed Dar, Vipul Srivastava,''A DFT investigation of CsMgX3 (X = Cl, Br) halide perovskites: Electronic, thermoelectric and optical properties'',Computational and Theoretical Chemistry,Volume 1204,2021,113415,ISSN 2210-271X,https://doi.org/10.1016/j.comptc.2021.113415.
Roozbeh Sabetvand, Mohammad Ebrahim Ghazi & Morteza Izadifard (2020) DFT study of electronic and optical properties of CH3NH3SnI3 perovskite, Energy Sources, Part A: Recovery, Utilization, and Environmental Effects, DOI: 10.1080/15567036.2020.1805047
Ali H. Reshak, Morteza Jamal,DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic),Journal of Alloys and Compounds,Volume543,2012,Pages 147-151,ISSN 0925-8388,https://doi.org/10.1016/j.jallcom.2012.07.107.
Ardit, M. and Cruciani, G. and Dondi, M. and Merlini, M. and Bouvier, P,''Elastic properties of perovskite YCrO3 up to 60 GPa,’’,Phys. Rev. B 82, 064109 – Published 20 August 2010,doi:10.1103/PhysRevB.82.064109.
Bendjilali,H.,Chahed,A., et al .Structural, Electronic, Elastic, Mechanical, Optical and Thermoelectric Properties of the Chalcogenide Double Perovskites A2GaNbS6 (A = Ca, Sr and Ba): Insights From Density Functional Theory Calculations. Annals of West University of Timisoara - Physics,64(1) 37-54 (2022). https://doi.org/10.2478/awutp-2022-0003
J.Wang, S. Yip, S. Phillpot, D. Wolf, Crystal instabilities at finite strain, Phys. Rev.Lett. 71 (1993) 4182.
Shu-Chun Wu, Gerhard H. Fecher, S. Shahab Naghavi, and Claudia Felser,’’ Elastic properties and stability of Heusler compounds: Cubic Co2YZ compounds with L21 structure,’’ Journal of Applied Physics 125, 082523 (2019); doi: 10.1063/1.5054398.
Al, S. Elastic and thermodynamic properties of cubic perovskite type NdXO3 (X=Ga, In). Eur. Phys. J. B 94, 108 (2021). doi:10.1140/epjb/s10051-021-00120-z.
J.H. Dai, W. Li, Y. Song, L. Vitos,’’Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys’’,Materials&Design,Volume 182,2019,108033,ISSN 0264-1275,https://doi.org/10.1016/j.matdes.2019.108033
Bendjilali, H., Gheriballah, S., Chahed, A. et al. Density functional theory investigations of structural, elastic, optoelectronic and thermoelectric properties of the lead-free niobium-based double perovskite oxides (Ba/Sr/Ca)2GaNbO6: Materials for optoelectronic devices. Indian J Phys 97, 4233–4245 (2023). https://doi.org/10.1007/s12648-023-02758-0
Hossain, M. Khalid and Toki, G. F. Ishraque and Alam, Intekhab and Pandey, Rahul and Samajdar, D. P. and Rahman, Md. Ferdous and Islam, Md. Rasidul and Rubel, M. H. K. and Bencherif, H. and Madan, Jaya and Mohammed, Mustafa K. A.,’’Numerical simulation and optimization of a CsPbI3-based perovskite solar cell to enhance the power conversion efficiency’’,New J. Chem,2023,volume 47,issue 10,pages 4801-4817,publisher The Royal Society of Chemistry, https://doi.org:10.1039/D2NJ06206B
Hasan, A.A.Q., Alkahtani, A.A., Amin, N. (2023). Modeling and Performance Evaluation of Solar Cells Using I-V Curve Analysis. In: Al-Sharafi, M.A., Al-Emran, M., Al-Kabi, M.N., Shaalan, K. (eds) Proceedings of the 2nd International Conference on Emerging Technologies and Intelligent Systems. ICETIS 2022. Lecture Notes in Networks and Systems, vol 584. Springer, Cham. https://doi.org/10.1007/978-3-031-25274-7_56
M. K. Hossain, M. H. K. Rubel, G. F. I. Toki, I. Alam, M. F.Rahman and H. Bencherif, ACS Omega, 2022, 7, 43210–43230.

Tables 3 and 4 are not available with this version.

No competing interests reported.

The structural, electronic, elastic, and optical properties of new double perovskite Cs 2 CdPbI 6 were investigated using a DFT and SCAPS-1D simulation

Status:

Version 1

Abstract

Figures

I. Introduction

II. Computational study and numerical simulations

II.1. First-Principles Calculations of the Cs₂CdPbI₆ Absorber Using DFT

II.2. SCAPS-1D Numerical Simulation

III. Results and Discussion

Declarations

Author Contribution

References

Tables

Additional Declarations

Status:

Version 1

The structural, electronic, elastic, and optical properties of new double perovskite Cs 2 CdPbI 6 were investigated using a DFT and SCAPS-1D simulation

Status:

Version 1

Abstract

Figures

I. Introduction

II. Computational study and numerical simulations

II.1. First-Principles Calculations of the Cs2CdPbI6 Absorber Using DFT

II.2. SCAPS-1D Numerical Simulation

III. Results and Discussion

Declarations

Author Contribution

References

Tables

Additional Declarations

Status:

Version 1

II.1. First-Principles Calculations of the Cs₂CdPbI₆ Absorber Using DFT