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We have studied the origin of the semimetallic pseudo gap and the role of site preference in the L 2 1 -type Heusler compound Ru 2 TaGa. A detailed account of the structural stability, phonon-dependent properties, electronic structure, and thermoelectric properties of the host compound is presented herein. Stability assessments have been made on the basis of phonon band structure, formation energy, mechanical criteria, and hull energy calculations. From the calculated density of states (DOS) and band structure, a semimetallic scenario is evident, with the Fermi level trapped in the pseudo gap. HSE calculations provide a decisive picture, with an indirect overlap between electron and hole pockets near the Fermi level of Ru 2 TaGa being responsible for the formation of a negative or pseudo gap. Comparison of the Ru e g and Ta t 2g states reveals the role of d-d hybridization in pseudo gap formation in Ru 2 TaGa-like compounds. Additionally, we endeavor to discuss the transport coefficients of Ru 2 TaGa. The room temperature Seebeck coefficient calculated for Ru 2 TaGa is 66.42 μV/K, considerably larger than those of other semimetallic compounds of the same family. Considering the lattice thermal conductivity (κ L = 2.5 W/mK) at 800 K, we obtain a significant figure of merit of ZT = 0.025 in Ru 2 TaGa. Although the absolute thermoelectric figure of merit (0.002) is relatively low in Ru 2 TaGa, it is still the highest among the non-doped full Heuslers of the same family hitherto reported. • Ru 2 TaGa is predicted to adopt a stable L 2 1 -type structure. • The semimetallic electronic structure originates from the intermixing of t 2g and e g bands of Ru and Ta near the Fermi level. • The room temperature Seebeck coefficient has been evaluated as 86 μV/K and the lattice thermal conductivity κ L as 6.1 W/mK. • Figure of merit ZT value of 0.025 at 800 K has been derived for the present alloy. [ABSTRACT FROM AUTHOR]

[Display omitted] • SNN sensor showed dual sensing for Al3+, Zn2+ ions with significant blue shift of ∼6 nm and ∼65 nm respectively. • Binding stoichiometry was found to be 1:1 through 1H NMR titration, LC-HRMS and DFT calculations. • Probe SNN was further utilized for the Latent finger print analysis and bacterial imaging. • SNN was examined for the detection of Al3+/Zn2+ in food and pharmaceutical samples. This Schiff base chemosensor (SNN) detected dual ions, Al3+ and Zn2+ ions selectively. Fluorescence spectrum investigations showed that Al3+ ions increased fluorescence intensity, notably at 493 nm. Introducing Zn2+ ions caused a significant blue shift of roughly ∼65 nm at a wavelength of 434 nm, resulting in a notable change in fluorescence intensity. When binding Al3+/Zn2+ ions, the SNN receptor uses three methods. Inhibition of photoinduced electron transfer (PET), excited state intramolecular proton transfer (ESIPT), and restriction of C N isomerization. The jobs plot method found that SNN + Al3+ and SNN + Zn2+ complexations had a 1:1 stoichiometry. DFT, LC-HRMS, and 1H NMR titration confirm this conclusion. The probe SNN's limit of detection (LOD) for Al3+/Zn2+ ions was 3.99 nM and 1.33 nM. Latent fingerprint (LFP), food samples, pharmaceutical products, and E. coli pathogen bio-imaging have all used the SNN probe to identify Al3+ and Zn2+ ions. [ABSTRACT FROM AUTHOR]