Exploring the photovoltaic potential of CsSbCl4 Dion Jacobson Perovskites through first-principle calculations and SCAPS simulations Article Swipe
Atta Ullah
,
Ibrar Ahmad
,
Adnan Sadiq
,
Muhammad, Usman
,
Haris Haider
,
MUHAMMAD AFZAL
,
Khizar Hayat
,
Abdullah Shah
,
Zahir Shah
,
Narcisa Vrînceanu
,
Said Karim Shah
,
Atta Ullah
,
Ibrar Ahmad
,
Adnan Sadiq
,
Muhammad, Usman
,
Haris Haider
,
MUHAMMAD AFZAL
,
Khizar Hayat
,
Abdullah Shah
,
Zahir Shah
,
Narcisa Vrînceanu
,
Said Karim Shah
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1007/s40243-025-00336-4
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1007/s40243-025-00336-4
This work presents a comprehensive computational investigation of lead (Pb)-free CsSbCl 4 Dion–Jacobson (DJ)-based perovskite solar cells (PSCs), combining density functional theory (DFT) and Solar Cell Capacitance Simulator (SCAPS 1-D) device simulations. The electronic and optical properties of CsSbCl 4 were evaluated using two different exchange–correlation functionals, PBE-GGA and TB-mBJ. Notably, the band structure displays a direct bandgap of 1.395 eV with TB-mBJ, closely aligned with the Shockley–Queisser (SQ) limit, indicating the material’s suitability for high-performance photovoltaics. Projected density of states (PDOS) analysis revealed Sb s-states dominate the valence band (VB), and Sb 5p-states dominate the conduction band (CB), highlighting the central role of antimony in governing electronic transitions, while absorption spans the electromagnetic spectrum from UV to near IR, with a high absorption coefficient around 10 5 cm −1 , ensuring efficient light harvesting. To optimize the solar cell architecture, key parameters were systematically tuned using SCAPS 1-D, including the selection of electron transport layer (ETL) and hole transport layer (HTL), absorber layer (AL) thickness, doping concentration (N A ), and defect density (Nt) were varied to enhance device output. Further, the influence of external conditions like series resistance (Rs), shunt resistance (Rsh), operating temperatures (300–400 K), and solar irradiance on photovoltaic performance was rigorously investigated. After careful optimization, the simulated device achieved a high short-circuit current density (J SC ) of 30.34 mA/cm 2 , an open-circuit voltage (V OC ) of 1.04 V, a fill factor (FF) of 85.17%, and a power conversion efficiency (PCE) of 26.95%. Altogether, these findings not only underscore the potential of CsSbCl 4 perovskite as a promising non-toxic Pb-free alternative but also provide a viable route toward the realization of high-efficiency next-generation photovoltaics.
Related Topics
Concepts
Optoelectronics
Materials science
Solar cell
Photovoltaic system
Band gap
Current density
Equivalent series resistance
Capacitance
Perovskite solar cell
Energy conversion efficiency
Perovskite (structure)
Doping
Absorption (acoustics)
Direct and indirect band gaps
Photovoltaics
Theory of solar cells
Density functional theory
Density of states
Copper indium gallium selenide solar cells
Voltage
Indium
Electronic band structure
Attenuation coefficient
Stack (abstract data type)
Solar cell efficiency
Irradiance
Power density
Electron
Semiconductor
Electron density
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1007/s40243-025-00336-4
- OA Status
- diamond
- References
- 50
- OpenAlex ID
- https://openalex.org/W7106714746
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W7106714746Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1007/s40243-025-00336-4Digital Object Identifier
- Title
-
Exploring the photovoltaic potential of CsSbCl4 Dion Jacobson Perovskites through first-principle calculations and SCAPS simulationsWork title
- Type
-
articleOpenAlex work type
- Language
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enPrimary language
- Publication year
-
2025Year of publication
- Publication date
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2025-11-26Full publication date if available
- Authors
-
Atta Ullah, Ibrar Ahmad, Adnan Sadiq, Muhammad, Usman, Haris Haider, MUHAMMAD AFZAL, Khizar Hayat, Abdullah Shah, Zahir Shah, Narcisa Vrînceanu, Said Karim Shah, Atta Ullah, Ibrar Ahmad, Adnan Sadiq, Muhammad, Usman, Haris Haider, MUHAMMAD AFZAL, Khizar Hayat, Abdullah Shah, Zahir Shah, Narcisa Vrînceanu, Said Karim ShahList of authors in order
- Landing page
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https://doi.org/10.1007/s40243-025-00336-4Publisher landing page
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YesWhether a free full text is available
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diamondOpen access status per OpenAlex
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https://doi.org/10.1007/s40243-025-00336-4Direct OA link when available
- Concepts
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Optoelectronics, Materials science, Solar cell, Photovoltaic system, Band gap, Current density, Equivalent series resistance, Capacitance, Perovskite solar cell, Energy conversion efficiency, Perovskite (structure), Doping, Absorption (acoustics), Direct and indirect band gaps, Photovoltaics, Theory of solar cells, Density functional theory, Density of states, Copper indium gallium selenide solar cells, Voltage, Indium, Electronic band structure, Attenuation coefficient, Stack (abstract data type), Solar cell efficiency, Irradiance, Power density, Electron, Semiconductor, Electron densityTop concepts (fields/topics) attached by OpenAlex
- Cited by
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0Total citation count in OpenAlex
- References (count)
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50Number of works referenced by this work
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| abstract_inverted_index.Capacitance | 27 |
| abstract_inverted_index.alternative | 268 |
| abstract_inverted_index.coefficient | 125 |
| abstract_inverted_index.harvesting. | 135 |
| abstract_inverted_index.performance | 204 |
| abstract_inverted_index.realization | 277 |
| abstract_inverted_index.suitability | 74 |
| abstract_inverted_index.functionals, | 47 |
| abstract_inverted_index.highlighting | 100 |
| abstract_inverted_index.material’s | 73 |
| abstract_inverted_index.open-circuit | 229 |
| abstract_inverted_index.photovoltaic | 203 |
| abstract_inverted_index.simulations. | 32 |
| abstract_inverted_index.temperatures | 196 |
| abstract_inverted_index.transitions, | 109 |
| abstract_inverted_index.architecture, | 141 |
| abstract_inverted_index.comprehensive | 5 |
| abstract_inverted_index.computational | 6 |
| abstract_inverted_index.concentration | 168 |
| abstract_inverted_index.investigated. | 207 |
| abstract_inverted_index.investigation | 7 |
| abstract_inverted_index.optimization, | 210 |
| abstract_inverted_index.short-circuit | 217 |
| abstract_inverted_index.photovoltaics. | 77, 281 |
| abstract_inverted_index.systematically | 145 |
| abstract_inverted_index.Dion–Jacobson | 13 |
| abstract_inverted_index.electromagnetic | 114 |
| abstract_inverted_index.high-efficiency | 279 |
| abstract_inverted_index.next-generation | 280 |
| abstract_inverted_index.high-performance | 76 |
| abstract_inverted_index.Shockley–Queisser | 68 |
| abstract_inverted_index.exchange–correlation | 46 |
| cited_by_percentile_year | |
| countries_distinct_count | 3 |
| institutions_distinct_count | 22 |
| citation_normalized_percentile |