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Design and Optimization of Self-Powered Photodetector Using Lead-Free Halide Perovskite Ba3SbI3: Insights from DFT
Salah Abdo1, Ambali Alade Odebowale1, Amer Abdulghani1
1School of Engineering and Technology, University of New South Wales at Canberra, Northcott Drive, Canberra, ACT 2610, Australia.
Nanomaterials (Basel, Switzerland)
|November 12, 2025
Summary
Environmentally friendly, lead-free Ba3SbI3 shows potential for next-generation photodetectors. DFT calculations and SCAPS-1D simulations confirm its stability and high performance, offering a cost-effective alternative to toxic perovskites.
Area of Science:
- Materials Science
- Solid-State Physics
- Optoelectronics
Background:
- All-inorganic halide perovskites are promising for photodetectors but face challenges due to lead toxicity and instability.
- Developing lead-free, stable alternatives is crucial for commercializing perovskite-based optoelectronic devices.
Purpose of the Study:
- To investigate cubic Ba3SbI3 as a potential lead-free material for high-performance photodetectors.
- To evaluate the structural, mechanical, electronic, and optical properties of Ba3SbI3 using first-principles calculations.
- To simulate and optimize photodetector performance based on Ba3SbI3 using device simulation software.
Main Methods:
- Density Functional Theory (DFT) with PBE and HSE06 functionals for property calculations.
- Analysis of structural, mechanical, electronic, and optical characteristics of Ba3SbI3.
- Device simulations using SCAPS-1D to optimize photodetector performance, considering various parameters and interface effects.
Main Results:
- Ba3SbI3 is dynamically and mechanically stable with a tunable direct bandgap (0.78 eV with PBE, 1.602 eV with HSE06).
- Simulated Ba3SbI3 photodetector achieved high performance: Voc = 1.047 V, Jsc = 31.65 mA/cm2, responsivity = 0.605 A/W, and detectivity = 1.05 × 1017 Jones.
- The inclusion of an Sb2S3 layer significantly enhanced device performance compared to its absence.
Conclusions:
- Cubic Ba3SbI3 is a promising, environmentally friendly, lead-free material for advanced photodetector applications.
- The theoretical findings support Ba3SbI3 as a viable candidate for cost-effective and high-performance optoelectronic devices.
- Further experimental validation is warranted to realize the full potential of Ba3SbI3-based photodetectors.
