articleJournal of Computational ChemistryMar 30, 2025BRONZE OA

DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na 2 LiZF 6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy

AEAdil Es‐SmairiSASamah Al‐QaisiNSN. SfinaABAbderrazak BoutramineHRHamad Rahman Jappor

University of Hassan II Casablanca · Ministry of Higher Education · +9 more institutions

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Abstract

ABSTRACT Halide perovskites have gained significant attention due to their tunable bandgaps and environmentally friendly properties, making them strong candidates for advanced optoelectronic applications. In this study, we employed the FP‐LAPW method to explore the structural, electronic, and optical properties of Na 2 LiZF 6 (Z = Ir and Rh). Our findings confirm the stability of the cubic phase through a Goldschmidt tolerance factor of 0.99 and negative formation energies of −3.34 Ry for Na 2 LiIrF 6 and −3.22 Ry for Na 2 LiRhF 6 . Additionally, phonon dispersion analysis verifies their dynamic stability. Mechanical analysis indicates that these materials are structurally robust, with bulk moduli of 84.21 and…

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70
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Authors

11

Topics & keywords

Topics
Keywords
  • Phonon
  • Materials science
  • Absorption (acoustics)
  • Halide
  • Dispersion (optics)
  • Phase (matter)
  • Dielectric
  • Optoelectronics
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