Next‑Gen Solar: SrHfSe₃ Chalcogenide Perovskite Cells with Optimized HTMs


 chalcogenide perovskites solar cells ...

New Generation of Lead-Free SrHfSe₃ Chalcogenide Perovskite Solar Cells Achieves High Efficiency with Advanced Hole Transport Materials


The race to create the next breakthrough in solar energy is heating up. While lead halide perovskite solar cells (LHPSCs) have pushed efficiencies to 25% (single‑junction) and 29% (tandem) setups, they still grapple with stability issues and the environmental hazards of lead toxicity (sciencedirect.com).

Now, a transformative theoretical study introduces a new class of lead‑free chalcogenide perovskite solar cells, built around SrHfSe₃, promising efficient, stable, and eco-friendly solar technology.

1. 📌 Why SrHfSe₃ Is a Game Changer

SrHfSe₃, a chalcogenide perovskite, packs several desirable properties:

  • Excellent chemical stability and resistance to moisture and heat.

  • A tunable bandgap ideal for capturing sunlight efficiently.

  • High photon absorption and p‑type carrier mobility, critical for effective charge extraction (techxplore.com).

  • Free of lead, aligning with sustainable and green energy goals (pubs.rsc.org).

This makes SrHfSe₃ an outstanding absorber layer in solar cells.

2. Cell Design & Simulation Strategy

Researchers from the Autonomous University of Querétaro designed a cell with the structure:

FTO / BaSnO₃ (ETL) / SrHfSe₃ (absorber) / HTL / Au

  • FTO: fluorine-doped tin oxide as transparent front contact.

  • BaSnO₃: functions as electron-transporting layer.

  • SrHfSe₃: absorber capturing sunlight.

  • HTL: hole-transport layer (starting with MoS₂).

  • Au: back contact.

Using the SCAPS‑1D simulation tool, they modeled 1,627 unique devices, tweaking:

  • Thickness of absorber & HTL

  • Layer defect densities and carrier concentrations

  • Back metal work function (BMWF) (booksci.cn, techxplore.com, arxiv.org)

These realistic simulations trace how each parameter affects performance, from light absorption to charge transport. 



3. Fine‑Tuning the Device: From 15% to ~28% PCE

Initial SCAPS runs with MoS₂ yielded a baseline 15% PCE. But optimization led to dramatic results:

  • Absorber thickness ↑ to 700 nm → light absorption increased 1.26x

  • HTL thickness of 140 nm MoS₂ → improved quantum efficiency by 11% in NIR

  • Ideal band offsets (ΔEc ≈ 0.6 eV; ΔEv ≈ −1.36 eV) enhanced carrier separation (booksci.cn)

  • Switching to back metal Ni aligned Fermi levels → PCE climbed to 26.21%

Then the team replaced MoS₂ with 40 different HTMs—across inorganic semiconductors, polymers, and MXenes—and found even better matches.

4. Standout HTMs: SnS, CPE‑K & Ti₂CO₂

Among the 41 HTLs, three emerged as top performers:

  • SnS: PCE = 27.87%

  • CPE‑K: PCE = 27.39%

  • Ti₂CO₂: PCE = 26.30% (booksci.cn)

These achieved improvements through:

  • Higher short-circuit current density (Jₛc)

  • Bigger quasi-Fermi level splitting

  • Stronger internal electric fields

  • Enhanced quantum efficiency (QE) and carrier diffusion

This demonstrates that with optimal HTM-absorber band alignment, SrHfSe₃ devices can rival or surpass lead-based perovskites.

5. What Makes It Work?

✅ Thickness & Interface Engineering

  • Absorber at 700 nm: maximizes light capture without adding recombination liabilities.

  • HTL blueprints tailored to band alignment, enhancing carrier extraction.

  • Minimizing defect densities and tuning carrier concentrations fine-tuned the internal electric field.

🔧 Optimized Band Offsets

Clear driving forces for charge separation—optimal ΔEc and ΔEv—ensure electron-hole pair separation with minimal loss (techxplore.com, booksci.cn, nature.com).

🔩 Back Metal Work Function (BMWF)

The right BMWF, like nickel, ensures smooth hole transport by aligning the HTL Fermi level with its valence band, reducing energy barriers.



6. Why It Matters: Toward Sustainable Solar

This study shifts the spotlight from unstable, toxic lead-based perovskites to a stable, safe, and high-performing alternative.

  • Achieved PCEs on par with top lead halide perovskites.

  • Avoids lead toxicity, improves environmental safety.

  • Opens the door to industrial viability thanks to strong predicted stability under realistic conditions.

  • Serves as a model for experimenters—SCAPS‑based guidelines accelerate real-world device development.

7. Future Path: From Simulations to Fabrication

Next steps include:

  1. Experimental synthesis of SrHfSe₃ thin films with SnS, CPE‑K, or Ti₂CO₂.

  2. Real-world testing: confirming simulation predictions under solar illumination.

  3. Extended stability trials: evaluating lifespan in heat, humidity, or sunlight.

  4. Integration into tandem cells, pairing SrHfSe₃ with silicon or other perovskites to surpass single-junction limits.

8. SEO Keywords Recap

To boost online visibility for researchers, developers, and students, the following SEO keywords are integrated:

  • SrHfSe₃ chalcogenide perovskite solar cell

  • Lead-free perovskite alternative

  • SrHfSe₃ HTM optimization

  • SCAPS‑1D simulation solar cell

  • SnS, CPE‑K, Ti₂CO₂ hole transport layers

9. In Summary

This comprehensive computational study demonstrates that SrHfSe₃, when paired with optimized HTMs like SnS, CPE‑K, or Ti₂CO₂, can deliver ~28% PCE, zero lead, and strong theoretical stability. By offering step-by-step optimization insights, this research bridges the gap between simulation and fabrication—and points the way to a greener, more efficient future in solar energy.



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Source: TechExplore

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