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Related Experiment Video

Updated: Sep 12, 2025

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Exploring Optoelectronic Behavior and Solar Cell Efficiency of Double Halide Perovskites M2KIrCl6 (M = Cs, Rb)

Md Abu Bakkar Siddique1,2, Md Shahazan Parves1,2, Md Tarekuzzaman1,2

  • 1Materials Research and Simulation Lab, Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong 4318, Bangladesh.

Langmuir : the ACS Journal of Surfaces and Colloids
|August 5, 2025
PubMed
Summary

This study explores M2KIrCl6 perovskites as eco-friendly alternatives for solar cells. DFT calculations show Cs2KIrCl6 and Rb2KIrCl6 possess optimal electronic and optical properties for efficient light harvesting and high power conversion efficiency.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Renewable Energy

Background:

  • Lead-based perovskite solar cells (PSCs) face environmental concerns.
  • Shift towards lead-free alternatives like M2KIrCl6 (M = Cs, Rb) is crucial for sustainable solar energy.
  • Understanding the fundamental properties of these alternative materials is essential for their application.

Purpose of the Study:

  • To investigate the structural, electronic, and optical properties of Cs2KIrCl6 and Rb2KIrCl6 using density functional theory (DFT).
  • To evaluate the suitability of M2KIrCl6 compounds as absorber materials in environmentally friendly solar cells.
  • To optimize solar cell device configurations for maximum power conversion efficiency (PCE).

Main Methods:

  • Density Functional Theory (DFT) calculations for structural, electronic, and optical property analysis.
  • Analysis of tolerance factors (τ1, μ, τ2) and phonon dispersion for structural and dynamical stability.
  • Device simulation using SCAPS-1D software to test various configurations and parameters.

Main Results:

  • Cs2KIrCl6 and Rb2KIrCl6 exhibit excellent structural and thermodynamic stability.
  • Calculated direct band gaps (1.08-2.10 eV) fall within the optimal range for photovoltaic applications.
  • Simulated devices achieved high PCEs, with ITO/ZnO/Cs2KIrCl6/V2O5 reaching 21.30% and ITO/ZnO/Rb2KIrCl6/V2O5 reaching 18.30%.

Conclusions:

  • M2KIrCl6 double halide perovskites are promising, stable, and environmentally friendly alternatives to lead-based PSCs.
  • Their optimal electronic and optical properties make them suitable for efficient light harvesting.
  • Further optimization of device architecture and parameters can enhance their performance in photovoltaic applications.