article · Journal of Computational Chemistry
Halide double perovskites are under active investigation for optoelectronic uses due to their adjustable properties and environmental profile. Computational modelling of Na2LiIrF6 and Na2LiRhF6 reveals that both materials form stable cubic crystal structures, supported by favourable formation energies and dynamic stability assessments. Mechanical evaluations show that these compounds are structurally robust and possess ductile qualities, as reflected in their bulk moduli and Pugh's ratios. Electronically, both materials feature indirect energy bandgaps near four electronvolts, which pairs with pronounced absorption in the ultraviolet spectrum. They also display low static dielectric constants and refractive indices. Together, these mechanical, structural, and optical traits suggest that these fluoride double perovskites can serve effectively as core materials for specialised ultraviolet detection and light-emitting components in advanced hardware designs.
Developing reliable ultraviolet devices requires materials that combine optical sensitivity with physical durability. Demonstrating the stability and ductility of these fluoride double perovskites helps identify stable, non-toxic alternatives for high-energy optoelectronics, potentially addressing the degradation and environmental concerns associated with traditional lead-based perovskite compositions.
The findings point towards applications in next-generation ultraviolet photodetectors and light-emitting devices for optoelectronics manufacturers. As this work is entirely computational, it represents early-stage materials discovery. Commercial realisation will require physical synthesis, validation of the predicted optical and mechanical properties in laboratory settings, and subsequent prototyping into functional device architectures.
AI-generated from the published abstract. Always read the original work before citing.
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 80.48 GPa, while their ductile nature is supported by Pugh's ratios of 2.21 and 2.41, respectively. From an electronic perspective, both compounds exhibit indirect bandgaps of 4.05 and 3.98 eV, making them suitable for UV applications. Optical studies further reveal strong UV absorption, with static dielectric constants of 1.42 and 1.50, along with refractive indices ( n (0)) of 1.19 and 1.22. These characteristics make Na 2 LiZF 6 (Z = Ir and Rh) promising candidates for next‐generation UV photodetectors and light‐emitting devices.
This page summarises published work. The authoritative version sits with the publisher.
DOI: 10.1002/jcc.70097
Is something wrong with this record? Report it or request removal.
Discussion
Have you built on this work, tried to replicate it, or seen it applied in practice? Share what you know. Verified researchers and MARATTO™ domain experts can open a discussion, and any member can reply. Contributions are reviewed before they appear.
No discussion yet. Open the first thread.
New to MARATTO™? Create a free account.
