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This research explores the properties of fluoroperovskite compounds X2InBiF6 to assess their viability for renewable energy applications.

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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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.

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

Mekkaouy et al. (2026) studied this question.

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