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Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba 3 SbI 3 : Insights from DFT and SCAPS-1D.

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Title: Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba 3 SbI 3 : Insights from DFT and SCAPS-1D.
Authors: Abdo, Salah1 (AUTHOR), Odebowale, Ambali Alade1,2 (AUTHOR), Abdulghani, Amer1 (AUTHOR), As'ham, Khalil1,2 (AUTHOR), Djalab, Yacine2 (AUTHOR), Kanizaj, Nicholas1 (AUTHOR), Miroshnichenko, Andrey E.1 (AUTHOR) andrey.miroshnichenko@unsw.edu.au
Source: Nanomaterials (2079-4991). Nov2025, Vol. 15 Issue 21, p1656. 37p.
Subjects: Photodetectors, Perovskite, Density functional theory, Mathematical optimization, Simulation software, Green products, Energy harvesting
Abstract: All-inorganic halide perovskites have attracted significant interest in photodetector applications due to their remarkable photoresponse properties. However, the toxicity and instability of lead-based perovskites hinder their commercialization. In this work, we propose cubic Ba3SbI3 as a promising, environmentally friendly, lead-free material for next-generation photodetector applications. Ba3SbI3 shows good light absorption, low effective masses, and favorable elemental abundance and cost, making it a promising candidate compound for device applications. Its structural, mechanical, electronic, and optical properties were systematically investigated using density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) and hybrid HSE06 functionals. The material was found to be dynamically and mechanically stable, with a direct bandgap of 0.78 eV (PBE) and 1.602 eV (HSE06). Photodetector performance was then simulated in an Al/FTO/In2S3/Ba3SbI3/Sb2S3/Ni configuration using SCAPS-1D. To optimize device efficiency, the width, dopant level, and bulk concentration for each layer of the gadgets were systematically modified, while the effects of interface defects, operating temperature, and series and shunt resistances were also evaluated. The optimized device achieved an open-circuit voltage (Voc) of 1.047 V, short-circuit current density (Jsc) of 31.65 mA/cm2, responsivity of 0.605 A W−1, and detectivity of 1.05 × 1017 Jones. In contrast, in the absence of the Sb2S3 layer, the performance was reduced to a Voc of 0.83 V, Jsc of 26.8 mA/cm2, responsivity of 0.51 A W−1, and detectivity of 1.5 × 1015 Jones. These results highlight Ba3SbI3 as a promising platform for high-performance, cost-effective, and environmentally benign photodetectors. [ABSTRACT FROM AUTHOR]
Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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  Data: Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba 3 SbI 3 : Insights from DFT and SCAPS-1D.
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  Data: <searchLink fieldCode="JN" term="%22Nanomaterials+%282079-4991%29%22">Nanomaterials (2079-4991)</searchLink>. Nov2025, Vol. 15 Issue 21, p1656. 37p.
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– Name: Abstract
  Label: Abstract
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  Data: All-inorganic halide perovskites have attracted significant interest in photodetector applications due to their remarkable photoresponse properties. However, the toxicity and instability of lead-based perovskites hinder their commercialization. In this work, we propose cubic Ba3SbI3 as a promising, environmentally friendly, lead-free material for next-generation photodetector applications. Ba3SbI3 shows good light absorption, low effective masses, and favorable elemental abundance and cost, making it a promising candidate compound for device applications. Its structural, mechanical, electronic, and optical properties were systematically investigated using density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) and hybrid HSE06 functionals. The material was found to be dynamically and mechanically stable, with a direct bandgap of 0.78 eV (PBE) and 1.602 eV (HSE06). Photodetector performance was then simulated in an Al/FTO/In2S3/Ba3SbI3/Sb2S3/Ni configuration using SCAPS-1D. To optimize device efficiency, the width, dopant level, and bulk concentration for each layer of the gadgets were systematically modified, while the effects of interface defects, operating temperature, and series and shunt resistances were also evaluated. The optimized device achieved an open-circuit voltage (Voc) of 1.047 V, short-circuit current density (Jsc) of 31.65 mA/cm2, responsivity of 0.605 A W−1, and detectivity of 1.05 × 1017 Jones. In contrast, in the absence of the Sb2S3 layer, the performance was reduced to a Voc of 0.83 V, Jsc of 26.8 mA/cm2, responsivity of 0.51 A W−1, and detectivity of 1.5 × 1015 Jones. These results highlight Ba3SbI3 as a promising platform for high-performance, cost-effective, and environmentally benign photodetectors. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Nanomaterials (2079-4991) is the property of MDPI and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.3390/nano15211656
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        Text: English
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        PageCount: 37
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      – SubjectFull: Photodetectors
        Type: general
      – SubjectFull: Perovskite
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Mathematical optimization
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      – SubjectFull: Simulation software
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      – SubjectFull: Energy harvesting
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      – TitleFull: Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba 3 SbI 3 : Insights from DFT and SCAPS-1D.
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              M: 11
              Text: Nov2025
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