DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-03-31 DOI:10.1002/jcc.70097

Adil Es-Smairi, Samah Al-Qaisi, N. Sfina, Abderrazak Boutramine, Hamad Rahman Jappor, Hind Saeed Alzahrani, Amani H. Alfaifi, Habib Rached, Ajay Singh Verma, Marouane Archi, Md. Ferdous Rahman

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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 Na₂LiZF₆ (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 Na₂LiIrF₆ and −3.22 Ry for Na₂LiRhF₆. 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 Na₂LiZF₆ (Z = Ir and Rh) promising candidates for next-generation UV photodetectors and light-emitting devices.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.