Design and simulation of high efficiency KSnI3 based perovskite solar cells using DFT and SCAPS-1D

This study presents a novel KSnI 3 -based heterostructure solar cell design, incorporating efficient electron transport layers (ETLs) such as CeO₂, and hole transport layers (HTLs) based on CBTS. Using Density Functional Theory (DFT), the electrical and optical properties of KSnI 3 are characterized...

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Veröffentlicht in:Scientific reports Jg. 15; H. 1; S. 37022 - 19
Hauptverfasser: Yousfi, A., Saidani, O., Benmakhlouf, A., Helaimia, T., Alsubaie, Abdullah Saad, Al Ahmed, Sheikh Rashel, Islam, Md. Rasidul
Format: Journal Article
Sprache:Englisch
Veröffentlicht: London Nature Publishing Group UK 23.10.2025
Nature Publishing Group
Nature Portfolio
Schlagworte:
639/301/1034
639/301/119
Alternative energy sources
CASTEP
Defect density
DFT
Efficiency
Electric fields
Electron transport
Energy conversion
Humanities and Social Sciences
Investigations
KSnI3
multidisciplinary
Numerical analysis
Optical properties
PCE
Physical properties
Science
Science (multidisciplinary)
Short-circuit current
Simulation
Solar cell
Solar cells
Solar energy
Toxicity
KSnI
Solar cell
Defect density
DFT
PCE
CASTEP
SCAPS-1D
ISSN:2045-2322, 2045-2322
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Zusammenfassung:This study presents a novel KSnI 3 -based heterostructure solar cell design, incorporating efficient electron transport layers (ETLs) such as CeO₂, and hole transport layers (HTLs) based on CBTS. Using Density Functional Theory (DFT), the electrical and optical properties of KSnI 3 are characterized and implemented in SCAPS-1D to model the proposed solar cell. The numerical analysis demonstrates that the ITO/CeO 2 /KSnI 3 /CBTS/Ag structure achieves significant photo-conversion efficiency. Key factors such as KSnI 3 layer thickness, series resistance, light conversion efficiency, and operating temperature are investigated to optimize performance. Additionally, the influence of ETL and absorber thickness, defect density, and electron affinity are examined. The simulation results show strong agreement with both numerical and experimental data, yielding an optimized open-circuit voltage (V OC ) of 0.86 V, a short-circuit current density (J SC ) of 21.5 mA/cm 2 , a fill factor (FF) of 86.05%, and an enhanced power conversion efficiency (PCE) that increased from 11.3 to 13.46% at a KSnI 3 thickness of 1.4 μm, under a defect density of 10 14 cm –3 and an electron affinity of 3.44 eV. This comprehensive simulation offers valuable insights that can guide further research on KSnI₃-based solar cells.
Bibliographie:ObjectType-Article-1
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ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-025-19579-2