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May 27, 2026Next MaterialsOpen Access

First-principles analysis of X2InBiF6 (X = Na, K and Rb) fluoroperovskites for optoelectronic and photovoltaic applications

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Authors

AMAbdelghafour El MekkaouyEAEl Houcine AkarchaouSCSamir Chtita

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Overview

Randomized trial investigates the potential of fluoroperovskites for renewable energy, suggesting promising efficiencies for water splitting.

Key Points

  • This research explores the properties of fluoroperovskite compounds X2InBiF6 to assess their viability for renewable energy applications.
  • Utilized density functional theory with CASTEP software for analysis.
  • Evaluated structural, mechanical, electronic, and optical properties of Na2InBiF6, K2InBiF6, and Rb2InBiF6.
  • Measured Goldschmidt tolerance factors, elastic constants, and absorption coefficients.
  • Sodium variant Na2InBiF6 has the highest Young’s modulus of 29.41 GPa, indicating stiffness.
  • Rb2InBiF6 showed good flexibility with a Young’s modulus of 24.47 GPa and high ductility (Pugh’s ratio B/G = 3.94).
  • Direct band gap energies were found: 1.533 eV for Na, 2.308 eV for K, and 2.496 eV for Rb, with high optical absorption coefficients.

Cite This Study

Mekkaouy et al. (2026) studied this question.

synapsesocial.com/papers/6a168b040c924ddd1bd59c7bhttps://doi.org/10.1016/j.nxmate.2026.102317
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