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Multiscale quantum-to-device simulation framework for Ca3AsBr3 perovskite solar cells: engineering efficient electron

Md Ferdous Rahman1, Md Azizur Rahman2, Mst Marufa Sabrin2

  • 1Advanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur, 5400, Bangladesh. ferdousapee@gmail.com.

Scientific Reports
|May 2, 2026
PubMed
Summary

This study explores Ca3AsBr3 as a stable, eco-friendly perovskite solar cell (PSC) material. Simulations show a WS2-based device achieves 20.50% power conversion efficiency, highlighting potential for advanced solar technologies.

Keywords:
Ca3AsBr3DFTETLsNext-generation photovoltaicsPerovskiteSCAPS-1D

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Area of Science:

  • Materials Science
  • Renewable Energy
  • Solid-State Physics

Background:

  • Perovskite solar cells (PSCs) are promising for renewable energy but often rely on toxic or unstable materials.
  • There is a growing need for environmentally benign, stable, and high-performance absorber materials in PSC development.

Purpose of the Study:

  • To evaluate the optoelectronic and mechanical properties of Ca3AsBr3, a non-toxic halide perovskite, for photovoltaic applications.
  • To investigate the performance of PSC devices using Ca3AsBr3 as an absorber with various electron transport layers (ETLs).
  • To identify optimal device parameters for maximizing power conversion efficiency (PCE).

Main Methods:

  • Density Functional Theory (DFT) calculations were used to assess material properties.
  • SCAPS-1D simulations were employed to model device performance with different ETLs (WS2, SnS2, CdS, TiO2).
  • Analysis included energy band alignment, defect tolerance, and device efficiency metrics.

Main Results:

  • Ca3AsBr3 exhibits a direct bandgap of 1.66 eV, good mechanical stability, and strong optical absorption.
  • A PSC device with WS2 as the ETL achieved a high PCE of 20.50%, with Voc = 1.165 V, Jsc = 20.55 mA/cm², and FF = 85.64%.
  • Optimal absorber thickness (1200 nm) and reduced defect densities (≤10^15 cm⁻³ bulk, ≤10^13 cm⁻² interface) are crucial for minimizing losses.

Conclusions:

  • Ca3AsBr3 is identified as a viable, eco-friendly absorber material for high-performance PSCs.
  • Optimization of ETLs and absorber properties is critical for efficient and stable PSC devices.
  • This research contributes to the development of scalable and environmentally conscious solar energy technologies.