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Anion-Swapped Antiperovskite X3AB: Stability Evaluation and Photovoltaic Potential From First-Principles Study.

Zhuo Xu1, Weidong Luo2, Ming Chen3

  • 1Institute of Semiconductors, Henan Academy of Sciences, Zhengzhou, China.

Chemsuschem
|March 1, 2026
PubMed
Summary

Researchers explored new anion-swapped antiperovskites for solar cells. Two compounds, Rb3FO and Cs3BrSe, show promising stability and optoelectronic properties for efficient photovoltaic applications.

Keywords:
anion‐swapped antiperovskitedensity functional theory calculationoptoelectronic propertiesphotovoltaic performancestability

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Materials Science

Background:

  • Antiperovskite materials (X3BA) are known for their unique properties.
  • Anion swapping in these structures offers a route to novel material properties.
  • Investigating these modified structures is crucial for discovering new functional materials.

Purpose of the Study:

  • To conduct a high-throughput first-principles investigation of novel anion-swapped antiperovskite compounds (X3AB).
  • To evaluate the stability, electronic, optical, and photovoltaic properties of these compounds.
  • To identify promising candidates for optoelectronics and solar cell applications.

Main Methods:

  • Utilized first-principles calculations for comprehensive property evaluation.
  • Systematically assessed crystallographic, thermodynamic, and dynamical stability.
  • Predicted optoelectronic properties and evaluated photovoltaic performance using spectroscopic limited maximum efficiency (SLME).

Main Results:

  • Investigated 112 proposed anion-swapped antiperovskite structures.
  • Identified 19 compounds exhibiting both thermodynamic and dynamical stability.
  • Discovered two promising candidates, Rb3FO and Cs3BrSe, with suitable electronic and optical characteristics for solar cells.

Conclusions:

  • Anion inversion in antiperovskites induces distinctive stability and band structure trends.
  • Rb3FO and Cs3BrSe demonstrate significant potential for optoelectronics and solar cell applications.
  • The study highlights the efficacy of high-throughput screening for novel material discovery.