Unraveling the physical properties of K2RbMoX6 (X = Br, Cl) through first-principles characterization

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dc.contributor.authorAbualnaja, Khamael
dc.contributor.authorFatima, Esha
dc.contributor.authorAhmed, Iftikhar
dc.contributor.authorETAL..
dc.date.accessioned2026-01-16T05:22:55Z
dc.date.available2026-01-16T05:22:55Z
dc.date.issued2025
dc.descriptionIncreasing energy requirement worldwide has prompted researchers to discover new resources of renewable energy. Solar power has come out as an important renewable energy source owing to its prevalent accessibility and low ecological effect. Furthermore, using squandered heat for the generation of electric current, known as thermoelectricity (TE), has attracted the attention of scientist for possible renewable energy sources [1]. Halide double perovskite (HDP) materials are used in the manufacture of solar energy absorbers, spintronic, and TE devices. HDPs have attracted considerable attention due to their potential use in photovoltaic gadgets owing to the maximum optical absorbance, charge diffusion, carrier mobility, and their lower effective mass [2]. Band gaps play a significant part in defining the efficiency of solar energy capturing devices [3].
dc.description.abstractHerein, the geometric, optical, electronic, magnetic and thermoelectric (TE) attributes of K2RbMoX6 (X = Br, Cl) are brought under investigation using DFT. The geometry optimization reveals that K2RbMoX6 are stable with ferromagnetic (FM) nature in cubic phase. The thermodynamic and geometric stability of cubic halides is validated by enthalpy of formation (Δ Hf) and tolerance factor (τ). In both spin channels, semiconductor nature is observed for both materials in electronic band structures (BS) and density of states (DOS). The total magnetic moment (MTot) of K2RbMoX6 (X = Br, Cl) is 12.70 and 12.75 μB per unit cell, respectively, which is primarily originated owing to Mo-d states. The optical characteristics are explored, and we observed that optical absorption and conductivity is maximum in visible to ultraviolet region; suggesting suitable for optical devices. BoltzTraP package is utilized to explore the TE parameters in which ZT values for K2RbMoX6 (X = Br, Cl) are 0.76 and 0.94, respectively at 750 K. Overall, present research work reveals that the halide double perovskites under investigation are appropriate candidates for spintronics, TE and optical applications. Keywords: Double perovskite halides; Electronic properties; First principles study; Optical properties; Thermoelectric materials; Wien2k
dc.identifier.citationAbualnaja, K. M., Ahmed, I., Fatima, E., Gillani, J. A. S., Saleem, S., Shaheen, M., ... & Naqvi, S. M. K. A. (2025). Unraveling the physical properties of K2RbMoX6 (X= Br, Cl) through first-principles characterization. Journal of Physics and Chemistry of Solids, 204, 112759.
dc.identifier.doihttps://doi.org/10.1016/j.jpcs.2025.112759
dc.identifier.urihttps://repository.adu.ac.ae/handle/1/8006
dc.language.isoen
dc.publisherElsevier Ltd
dc.titleUnraveling the physical properties of K2RbMoX6 (X = Br, Cl) through first-principles characterization
dc.typeArticle

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