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. 2025 Sep 22;15(41):34643-34668.
doi: 10.1039/d5ra04940g. eCollection 2025 Sep 17.

Enhancing perovskite solar cell performance using a BaSnS3 chalcogenide perovskite: a device simulation study

Mohammad Yasin Hayat Khan  1   2 , Sayed Sahriar Hasan  3 , Md Zillur Rahman  4 , Md Rasheduzzaman  1   2 , Md Zahid Hasan  1   2
Affiliations

Enhancing perovskite solar cell performance using a BaSnS3 chalcogenide perovskite: a device simulation study

Mohammad Yasin Hayat Khan et al. RSC Adv. .

Abstract

This study explores the potential of BaSnS3, a tin-based chalcogenide perovskite, as a lead-free absorber material using density functional theory (DFT), where the hybrid functional HSE06 is utilized to investigate its structural, electronic, and optical properties. This compound exhibits dynamic stability with no imaginary phonon frequencies and possesses an indirect bandgap of 1.535 eV, making it well-suited for photovoltaic applications. Its favorable optical characteristics including a high absorption coefficient exceeding 105 cm-1 in the visible range and a static dielectric constant of 8.55 (unitless, relative to vacuum permittivity) further affirm its suitability as a solar absorber. In addition, comprehensive device simulations using SCAPS-1D are performed to evaluate the photovoltaic performance of BaSnS3-based perovskite solar cells (PSCs) with various electron transport layers (ETLs) including ZnS, SnS2, C60, and LBSO. The ITO/ZnS/BaSnS3/Pt structure demonstrates the highest efficiency, achieving a power conversion efficiency (PCE) of 25.93%, an open-circuit voltage (V OC) of 1.136 V, and a short-circuit current density (J SC) of 26.65 mA cm-2. The influence of the absorber and ETL thickness, defect density, series and shunt resistances, and operating temperature on the cell performance is systematically analyzed. The findings reveal that the optimized absorber thickness (1.0 µm) and minimized defect density significantly enhance the efficiency. Furthermore, its temperature sensitivity and recombination dynamics are examined through quantum efficiency (QE), J-V analysis, and Mott-Schottky profiling. This combined theoretical and numerical investigation not only highlights BaSnS3 as a promising candidate for future lead-free PSCs but also provides a foundation for further experimental validation and device engineering.

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Conflict of interest statement

There is no conflict to declare.

Figures

Fig. 1
Fig. 1. (a) BaSnS3-based device structure and (b) band alignment of ITO/ETLs/BaSnS3.
Fig. 2
Fig. 2. (a) Crystal structure of BaSnS3. (b) Phonon dispersion curve of BaSnS3.
Fig. 3
Fig. 3. (a) Electronic band structure and (b) total and partial DOS of BaSnS3.
Fig. 4
Fig. 4. (a) Absorption coefficient and (b) dielectric function of BaSnS3.
Fig. 5
Fig. 5. Effect of contact on the device (a) VOC, (b) JSC, (c) FF, and (d) PCE.
Fig. 6
Fig. 6. Energy band diagrams of solar cell designs with (a) ZnS, (b) SnS2, (c) C60, and (d) LBSO ETLs.
Fig. 7
Fig. 7. Contour mapping of VOC (V) with (a) ZnS, (b) SnS2, (c) C60, and (d) LBSO ETLs.
Fig. 8
Fig. 8. Contour plots of JSC (mA cm−2) with (a) ZnS, (b) SnS2, (c) C60 and (d) LBSO ETLs.
Fig. 9
Fig. 9. Contour mapping of FF (%) with (a) ZnS, (b) SnS2, (c) C60, and (d) LBSO ETLs.
Fig. 10
Fig. 10. Contour mapping of PCE (%) with (a) ZnS, (b) SnS2, (c) C60, and (d) LBSO ETLs.
Fig. 11
Fig. 11. Effect of absorber thickness on performance parameters of (a) VOC, (b) JSC, (c) FF, and (d) PCE of (ITO/ETL/BaSnS3/Pt); ETL = ZnS, SnS2, C60 and LBSO.
Fig. 12
Fig. 12. Effect of absorber defect density on performance parameters of (a) VOC, (b) JSC, (c) FF, and (d) PCE of (ITO/ETL/BaSnS3/Pt); ETL = ZnS, SnS2, C60 and LBSO.
Fig. 13
Fig. 13. Effect of series resistance, RS, on the performance parameters of (a) VOC, (b) JSC, (c) FF, and (d) PCE of (ITO/ETL/BaSnS3/Pt); ETL = ZnS, SnS2, C60 and LBSO.
Fig. 14
Fig. 14. Effect of shunt resistance, Rsh, on the performance parameters of (a) VOC, (b) JSC, (c) FF, and (d) PCE of (ITO/ETL/BaSnS3/Pt); ETL = ZnS, SnS2, C60 and LBSO.
Fig. 15
Fig. 15. Effect of temperature on the performance parameters of (a) VOC, (b) JSC, (c) FF, and (d) PCE of (ITO/ETL/BaSnS3/Pt); ETL = ZnS, SnS2, C60 and LBSO.
Fig. 16
Fig. 16. (a) Capacitance (C), (b) Mott–Schottky (1/C2), (c) generation rate, and (d) recombination rate for the four studied structures.
Fig. 17
Fig. 17. (a) J–V characteristics and (b) QE curves of the PSCs.
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