First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties.

The structural, electronic, and magnetic properties of novel half-Heusler alloys ScXGe (X = Mn, Fe) are investigated using the first principle full potential linearized augmented plane wave approach based on density functional theory (DFT). To attain the desired outcomes, we employed the exchange-correlation frameworks, specifically the local density approximation in combination with Perdew, Burke, and Ernzerhof's generalized gradient approximation plus the Hubbard U parameter method (GGA + U) to highlight the strong exchange-correlation interaction in these alloys. The structural parameter optimizations, whether ferromagnetic (FM) or nonmagnetic (NM), reveal that all ScXGe (where X = Mn, Fe) Heusler alloys attain their lowest ground state energy during FM optimization. The examination of the electronic properties of these alloys reveals their metallic character in both the spin-up and spin-down channels. The projected densities of states indicate that bonding is achieved through the hybridization of p-d and d-d states in all of the compounds. The investigation of the magnetic properties in ScXGe (where X = Mn, Fe) compounds indicates pronounced stability in their ferromagnetic state. Notably, the Curie temperatures for ScXGe (X = Mn, Fe) are determined to be 2177.02 K and 1656.09 K, respectively. The observation of metallic behavior and the strong ferromagnetic characteristics in ScXGe (X = Mn, Fe) half-Heusler alloys underscores their potential significance in the realm of spintronic devices. Consequently, our study serves as a robust foundation for subsequent experimental validation.

ZnO/CuSe composite-mediated bandgap modulation for enhanced photocatalytic performance against methyl blue dye.

The removal of toxic dye pigments from the environment is of utmost importance since even trace amounts of these pollutants can lead to harmful impacts on ecosystems. Heterogeneous photocatalysis is a potential technique for eliminating microbiological, inorganic, and organic pollutants from wastewater. Here, we report the band gap alteration of ZnO by making its composites with CuSe to enhance photocatalytic activity. The purpose is to develop metal oxide nanocomposites (ZnO/CuSe) as an effective and efficient material for the photodegradation of methyl blue. The photocatalysts, ZnO nanorods, CuSe, and ZnO/CuSe nanocomposites of different weight ratios were synthesized by the simple and cost-effective technique of precipitation. UV-Vis spectra verified that the ZnO/CuSe photocatalyst improved absorption in the visible region. The optical bandgap of ZnO/CuSe nanocomposites reduced from 3.37 to 2.68 eV when CuSe concentration increased from 10 to 50%. ZnO/CuSe composites demonstrated better photocatalytic activity than ZnO when exposed to UV-visible light. The pure ZnO nanorods could absorb UV light and the nanocomposites could absorb visible light only; this was attributed to the transfer of excited high-energy electrons from ZnO to CuSe.

Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX3 (Cl, Br, I) halide perovskite materials.

The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the researcher's attention, and huge work is ongoing for the search of such materials. Furthermore, due to demand for their utilization in diverse applications, such as photovoltaic and optoelectronics, these inorganic-halide materials have become more enchanting for engineers. In the present work, all the key properties, including structural, electronic, optical, and mechanical, of rubidium based RbVX3 (where X is chlorine, bromine, and iodine) materials were extensively studied via first-principle density functional theory (DFT). The study reveals the half-metallic nature of the currently studied materials. For the mechanical stability of RbVX3 compounds, all three independent elastic coefficients (Cij) were determined, from which it was concluded that these materials are mechanically stable. Moreover, from the Poison and Pugh's ratios, it was found that the RbVCl3 and RbVBr3 materials have ductile nature, while RbVI3 has brittle nature upon the applied stress.

Iron-selenide-based titanium dioxide nanocomposites as a novel electrode material for asymmetric supercapacitors operating at 2.3 V.

This study portrays a facile wet-chemical synthesis of FeSe2/TiO2 nanocomposites for the first time for advanced asymmetric supercapacitor (SC) energy storage applications. Two different composites were prepared with varying ratios of TiO2 (90 and 60%, symbolized as KT-1 and KT-2) and their electrochemical properties were investigated to obtain an optimized performance. The electrochemical properties showed excellent energy storage performance owing to faradaic redox reactions from Fe2+/Fe3+ while TiO2 due to Ti3+/Ti4+ with high reversibility. Three-electrode designs in aqueous solutions showed a superlative capacitive performance, with KT-2 performing better (high capacitance and fastest charge kinetics). The superior capacitive performance drew our attention to further employing the KT-2 as a positive electrode to fabricate an asymmetric faradaic SC (KT-2//AC), exceeding exceptional energy storage performance after applying a wider voltage of 2.3 V in an aqueous solution. The constructed KT-2/AC faradaic SCs significantly improved electrochemical parameters such as capacitance of 95 F g-1, specific energy (69.79 Wh kg-1), and specific power delivery of 11529 W kg-1. Additionally, extremely outstanding durability was maintained after long-term cycling and rate performance. These fascinating findings manifest the promising feature of iron-based selenide nanocomposites, which can be effective electrode materials for next-generation high-performance SCs.

Enhancing the physical properties and photocatalytic activity of TiO2 nanoparticles via cobalt doping.

Cobalt-doped TiO2-based diluted magnetic semiconductors were successfully synthesized using a co-precipitation method. The X-ray diffraction study of all the samples showed good crystallinity, matching the standard tetragonal anatase phase. The X-ray diffraction peaks of the cobalt-doped sample slightly shifted towards a lower angle showing the decrease in particle size and distortion in the unit cell due to cobalt incorporation in the lattice of TiO2. Transmission electron microscopy showed the spherical morphology of the TiO2 nanoparticles, which decreased with Co-doping. The optical characteristics and band gap investigation revealed that defects and oxygen vacancies resulted in lower band gap energy and maximum absorption in the visible region. Dielectric measurements showed enhancement in the dielectric constant and AC conductivity, while the dielectric loss decreased. The enhancement in the dielectric properties was attributed to interfacial polarization and charge carrier hopping between Co and Ti ions. The magnetic properties displayed that pure TiO2 was diamagnetic, while Co-doped TiO2 showed a ferromagnetic response at 300 K. The visible light-driven photocatalytic activity showed an improvement for Co-doped TiO2. Our results demonstrate that Co-doping can be used to tune the physical properties and photocatalytic activity of TiO2 for possible spin-based electronics, optoelectronics, and photo-degradation applications.

The effect of Mn and Co dual-doping on the structural, optical, dielectric and magnetic properties of ZnO nanostructures.

This paper addresses the effect of Mn (2%, fixed) and Co (2, 4, and 6%, varied) substitution on the structural, optical, dielectric and magnetic responses of ZnO nanoparticles synthesized by the co-precipitation chemical route. The X-ray diffraction analysis confirms the hexagonal wurtzite structure of ZnO. The incorporation of co-doping in the ZnO host, indicated by peak shifting in the XRD patterns, enhanced the crystallite size of the Mn/Co dual-doped ZnO nanoparticles. The FTIR spectra show a characteristic peak around 875 cm-1 assigned to Zn-O stretching, this validates the formation of the wurtzite structure of ZnO. Raman spectroscopy reveals the characteristic band of the wurtzite structure of ZnO nanoparticles along with coupled vibration modes of Mn/Co with the donor defect states in the doped samples. Enhanced optical absorption in the visible region and a significant red-shift in the absorption band edge were found due to doping. The optical band gap is found to decrease from 3.45 eV to 3.15 eV when Co doping increases up to 6%. The dielectric properties, strongly frequency-dependent, decrease with increasing Co doping while the electrical conductivity increases. Ferromagnetism is observed in all the doped samples, and its origin is attributed to an increase in oxygen vacancies which form bound magnetic polarons. It can be inferred that the doping of Mn and Co can be an effective tool to tune the physical properties of ZnO nanoparticles for potential spintronics and high-frequency applications.