Non-Toxic Sr3BiX3 (X=Cl, Br, I) Halide Perovskites
for Optoelectronic Applications: A DFT Study
Authors: Sonaton Kumar Saha1, A. S. M. Jannatul Islam1, Ahmed Sams Ibrahim Khan1
1Department of Electrical and Electronic Engineering
Khulna University of Engineering & Technology, Khulna-9203, Bangladesh
2026 IEEE International Conference on Electrical, Computer &
Telecommunication Engineering (ICECTE 2026), RUET
Presenter : Sonaton Kumar Saha
Paper ID : 338
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OUTLINES OF THE TALK
1 • Introduction
2 • Background & Motivation
3 • Research Objectives
4
• Simulation Methodology
5 • Results and Key findings
6 • Conclusion and Future works
7 • References
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INTRODUCTION
• Strong absorption,
• Tunable bandgaps, and
Perovskites • Low-cost processing
• High Photoluminescence
Quantum Yield
Lead-free alternatives suffer from
• low current
• high recombination
• poor charge transport
• contact resistance losses.
The “Why” : Remove toxic materials from optoelectronics
sector. Fig 1. PSCs and PeLEDs
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BACKGROUND AND MOTIVATIONS
Problems with Pb-based: Pb2+-Toxic &
Hazardous to ecosystem
Proposed Solution: Sr3BiX3 perovskite
group – a non toxic alternative
Computational Approach: Density Functional
Theory
Perovskites Provide
• High Efficiency
• Non Toxicity
• Scalability Fig 2. Fabricated PSC
• Flexible Optoelectronics
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BACKGROUND AND MOTIVATIONS(cont’d)
Why Perovskites?
Improved structural stability
Better environmental
Inorganic composition
compatibility
Challenge:
Reduced toxicity Lower efficiency than lead-based
PSCs due to
• Wide bandgaps
Better resistance to moisture and heat
• Trap-assisted recombination
• Carrier mobility limitations
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OBJECTIVES
Find & perform a systematic comparative
analysis of three lead-free perovskites
Investigate Structural, Electronic, Mechanical & Optical
Properties for the Sr3BiX3 group
Compare and analyze their property changes
Usage sectors as alternatives, based on their properties
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SIMULATION METHODOLOGY
Theoretical Basis : Softwares used :
❖ Density Functional Theory (DFT) ❖ CASTEP(Materials Studio)
Material Unit Material Relaxation
cell Creation and stability
Calculations for different
Plotting & analysis
properties & data
extraction
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SIMULATION METHODOLOGY(cont’d)
Computational Parameters for Sr3BiX3 (X=Cl, Br, I)
Parameter Description / Value
Exchange-Correlation Functional GGA - PBE (Perdew-Burke-Ernzerhof)
Pseudopotential Type Ultrasoft (Vanderbilt)
Plane-wave Cutoff Energy 500 eV
K-point Mesh 8×8×8 (Monkhorst-Pack)
Optimization Algorithm BFGS
Space Group Pm3ˉm (#221)
Lattice Constants (a) Cl:6.34 A˚, Br:6.49 A˚, I:6.76 A˚
Energy Convergence Tolerance 5×10−6 eV/atom
Max Force Tolerance 0.01 eV/A˚
Max Stress Tolerance 0.02 GPa
Max Displacement Tolerance 5×10−4 A˚
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RESULTS AND KEY FINDINGS
Structural Details:
Perovskite Sr3BiX3
Properties
X=Cl X=Br X=I
a (Å) 6.34 6.49 6.76
V (Å3) 254.84 273.36 308.91
ΔEf
3.92 3.68 3.39 Fig 4. Unit cell of Sr3BiX3
(eV/atom)
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RESULTS AND KEY FINDINGS(CONT’D)
Electronic Properties (Band Structure)
(a) (b) (c)
Fig. 5. Band Structures of a) Sr3BiCl3, b) Sr3BiBr3, c) Sr3BiI3
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RESULTS AND KEY FINDINGS(CONT’D)
Electronic Properties (PDOS)
(a) (b) (c)
Fig. 6. PDOS characteristics of a) Sr3BiCl3, b) Sr3BiBr3 , c) Sr3BiI3 demonstrating orbital contributions near
Fermi energy region.
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RESULTS AND KEY FINDINGS (CONT’D)
Optical Properties:
Fig 6. Absorption (left) and Reflectivity (right) of the material
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RESULTS AND KEY FINDINGS (CONT’D)
Optical Properties:
Fig 7. Optical Conductivity (left) and Imaginary refractive index (right)
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RESULTS AND KEY FINDINGS (CONT’D)
Mechanical properties:
Sr3BiX3
X=
C11 C12 C44 Cp Cs Born Stability criterion:
✓ 𝐶11 − 𝐶12 > 0
Cl 69.61 11.90 15.93 -4.03 28.85
✓ 𝐶11 + 2𝐶12 > 0 and
Br 58.31 7.27 10.89 -3.62 25.52 ✓ 𝐶44 > 0
I 52.34 5.73 8.56 -2.83 21.89
Material Young’s Shear Bulk
Poisson’s Pugh’s
Sr3BiX3 Modulus Modulus Modulus
Ratio Ratio
X= (GPa) (GPa) (GPa)
Cl 66.13 21.10 31.14 0.146 1.48
Br 56.69 16.74 24.28 0.110 1.45
I 51.21 14.46 20.77 0.098 1.43
Table 2: Various mechanical properties of the material group
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CONCLUSION AND FUTURE WORKS
This investigation indicates:
• Structural, thermodynamic, and dynamic stability
• Sr3BiCl3 : Suitable for UV optoelectronics
• Sr3BiBr3 and Sr3BiI3 : Solar PVs, LEDs
• Inherently brittle nature of the material
• NIR sensor capability
Future Prospects:
✓ Experimental study of the materials
✓ Determine if the estimated usage sectors mentioned here are
actually true.
✓ Solar PV cell and LED fabrication
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REFERENCES
[1] O. V. Oyelade et al., “Pressure-Assisted Fabrication of Perovskite Solar Cells,” Sci. Rep., vol. 10, no. 1, p.
7183, Apr. 2020, doi: 10.1038/s41598-020-64090-5.
[2] D. Ghosh, A. Aziz, J. A. Dawson, A. B. Walker, and M. S. Islam, “Putting the Squeeze on Lead Iodide
Perovskites: Pressure-Induced Effects To Tune Their Structural and Optoelectronic Behavior,” Chem. Mater., vol. 31,
no. 11, pp. 4063–4071, June 2019, doi: 10.1021/[Link].9b00648.
[3] J. Qian, B. Xu, and W. Tian, “A comprehensive theoretical study of halide perovskites ABX3,” Org. Electron.,
vol. 37, pp. 61–73, Oct. 2016, doi: 10.1016/[Link].2016.05.046.
[4] I. Ahmed, K. Prakash, and S. M. Mobin, “Lead-free perovskites for solar cell applications: recent progress,
ongoing challenges, and strategic approaches,” Chem. Commun., vol. 61, no. 37, pp. 6691–6721, 2025, doi:
10.1039/D4CC06835A.
[5] P. Sharma, P. Ranjan, and T. Chakraborty, “A density-functional-theory-based study of the lead-free perovskite
materials CsGeX3 and CsGeX2 X′ (X, X′ = Cl, Br, I) for photovoltaic applications,” J. Phys. Appl. Phys., vol. 57, no.
50, p. 505501, Dec. 2024, doi: 10.1088/1361-6463/ad7a0a.
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