Microwave-assisted Synthesis Method Research Articles

Enhancing the antimicrobial activity of silver nanoparticles against pathogenic bacteria by using Pelargonium sidoides DC extract in microwave assisted green synthesis.

This study presents an optimized microwave-assisted method for the green synthesis of silver nanoparticles (AgNPs) using a root extract obtained from Pelargonium sidoides DC. The influence of temperature, reagent concentration, and irradiation time was systematically investigated to enhance synthesis yield. Characterization techniques including XRD, UV-vis, FTIR, XPS, and zetametry were employed to confirm the successful formation of nanoparticles with a metallic silver core (∼17 nm) functionalized with organic molecules derived from the plant extract. The cytotoxicity of AgNPs was assessed using a cell viability assay, while the Minimum Inhibitory Concentration (MIC) of nanoformulation against pathogenic bacteria, including Staphylococcus aureus, Escherichia coli, Pseudomonas aeruginosa, and the carbapenem-resistant Klebsiella pneumoniae (KPC), was determined using the Broth microdilution method. The nanoformulation synthesized with P. sidoides extract exhibited a dose-dependent response, demonstrating superior antimicrobial efficacy compared to the pure plant extract in most cases. The MIC values ranged from 0.85 to 17.1 μg mL-1, with particularly strong performance against the drug resistant KPC strain. The enhanced antimicrobial effect is attributed to the synergistic action of the metallic silver core and phytochemicals from P. sidoides on the surface of nanoparticles, which also contribute to notable colloidal stability of AgNPs at physiological pH levels.

Microwave-Assisted Bio-derived Bismuth Oxybromide (BiOBr) Decorated Polyaniline Nanocomposite for Highly Sensitive Electrochemical Determination of Endocrine Disruptor Bisphenol-A

In the presence of polyaniline (PANI), the novel nanocomposites of PANI-BiOBr bismuth oxybromide (BiOBr) were synthesized using a microwave-assisted green synthesis method and used to detect bisphenol A (BPA). By using fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), and electrochemical methods, the hybrid PANI-BiOBr nanocomposite was confirmed. The higher conductivity, improve active surface-to-volume ratio, and enhanced electrochemical behaviour of the PANI-BiOBr nanoplatform can be attributed to the synergistic actions of PANI and BiOBr. With a high sensitivity of 11.7 μA (log nM)-1 cm2 and a low limit of detection of 0.19 × 10−9 μM, the constructed PANI-BiOBr sensor exhibits a broad linear range from 0.19 × 10−9 μM to 3.04 × 10−3 μM. In addition, this sensor produced adequate findings with outstanding selectivity, stability, repeatability, and reproducibility. Furthermore, the developed electrochemical PANI-BiOBr nanoplatform is essential in analysing real-world materials to detect BPA. The results obtained from these real sample analyses not only confirmed the effectiveness of the PANI-BiOBr nanocomposite sensor for BPA detection but also underscored its capability to detect other compounds with estrogenic properties, beyond just BPA.

Microwave-Assisted ultrafast Synthesis of Bimetallic Nickel-Cobalt Metal-Organic Frameworks for Application in the Oxygen Evolution Reaction.

A series of monometallic Ni-, Co- and Zn-MOFs and bimetallic NiCo-, NiZn- and CoZn-MOFs M2(BDC)2DABCO and (M,M')2(BDC)2DABCO, respectively, with the same pillar and layer linkers 4-diazabicyclo[2.2.2]octane (DABCO) and benzene-1,4-dicarboxylate (BDC) were prepared through a fast microwave-assisted thermal conversion synthesis method within only 12 min. In the bimetallic MOFs the ratio M:M' was 4:1. The mono- and bimetallic MOFs were selected to systematically explore the catalytic-activity of their derived metal oxide/hydroxides for the oxygen evolution reaction (OER). The NiCoMOF exhibits superior catalytic activity for the OER with the lowest overpotentials of 301 mV and Tafel slopes of 42 mV dec-1 on a glassy carbon electrode in 1 mol L-1 KOH electrolyte at a current density of 10 mA cm-2. In addition, NiCoMOF was in situ grown in just 25 min by the MW synthesis on the surface of nickel foam (NF) where overpotentials of 313 and 328 mV at current densities of 50 and 300 mA cm-2, respectively, were delivered and superior long-term stability for practical OER application. The low Tafel slope of 27 mV dec-1, as well as a low reaction resistance from electrochemical impedance spectroscopy measurement (Rfar = 2 Ω), confirm the excellent OER performance of this NiCoMOF/NF composite.

Constructing Cu9S5@CuSe heterostructures under microwave irradiation for rechargeable magnesium batteries

Copper chalcogenides are believed as the prospective cathode materials for rechargeable magnesium batteries. However, their practical application is seriously restricted by slow diffusion and reaction kinetics due to the large charge/radius ratio of divalent Mg2+ ions. Herein, a simple two-step microwave-assisted synthesis method is rationally developed to construct Cu9S5@CuSe heterostructures as the capable cathode materials for rechargeable magnesium batteries. Two-dimensional CuSe nanosheets are vertically grown on the surface of single-crystal Cu9S5 substrate through selenation reaction under microwave irradiation to form the mixed-dimensional heterostructures. Electrochemical measurements reveal that the as-synthesized Cu9S5@CuSe heterostructures show high reversible capacity of 240 mAh g−1 and good long-term cyclic stability with approximate 0.013 % capacity decay per cycle at 500 mA g−1 within 1000 cycles. Furthermore, the obviously enhanced rate capability can be achieved in comparison with that of single-crystal Cu9S5 substrate and CuSe nanoparticles. Ex-situ X-ray photoelectron spectroscopy and X-ray diffraction characterizations reveal favourable electrochemical conversion reaction over the Cu9S5@CuSe heterostructure cathode. The superior electrochemical properties are attributed to the optimized diffusion kinetics within the unique heterostructure. This research offers a valuable strategy to develop high-performance cathode materials with favourable kinetics for magnesium batteries.

Microwave-Assisted Synthesis of SnO2@ZnIn2S4 Composites for Highly Efficient Photocatalytic Hydrogen Evolution.

This research successfully synthesized SnO2@ZnIn2S4 composites for photocatalytic tap water splitting using a rapid two-step microwave-assisted synthesis method. This study investigated the impact of incorporating a fixed quantity of SnO2 nanoparticles and combining them with various materials to form composites, aiming to enhance photocatalytic hydrogen production. Additionally, different weights of SnO2 nanoparticles were added to the ZnIn2S4 reaction precursor to prepare SnO2@ZnIn2S4 composites for photocatalytic hydrogen production. Notably, the photocatalytic efficiency of SnO2@ZnIn2S4 composites is substantially higher than that of pure SnO2 nanoparticles and ZnIn2S4 nanosheets: 17.9-fold and 6.3-fold, respectively. The enhancement is credited to the successful use of visible light and the facilitation of electron transfer across the heterojunction, leading to the efficient dissociation of electron-hole pairs. Additionally, evaluations of recyclability demonstrated the remarkable longevity of SnO2@ZnIn2S4 composites, maintaining high levels of photocatalytic hydrogen production over eight cycles without significant efficiency loss, indicating their impressive durability. This investigation presents a promising strategy for crafting and producing environmentally sustainable SnO2@ZnIn2S4 composites with prospective implementations in photocatalytic hydrogen generation.

Microwave-Assisted Synthesis of Few-Layer Ti3C2Tx Loaded with Ni0.5Co0.5Se2 Nanospheres for High-Performance Supercapacitors.

Transition metal selenides have high theoretical capacities, making them attractive candidates for energy storage applications. Here, using the microwave-absorbing properties of the materials, we designed a simple and efficient microwave-assisted synthesis method to produce a composite made of nanospheres Ni0.5Co0.5Se2 (NCSe) and highly conductive, stable Ti3C2Tx MXene. The Ni0.5Co0.5Se2/Ti3C2Tx composites are characterized via scanning electron microscopy, X-ray diffraction, cyclic voltammetry, and electrochemical impedance spectroscopy. The findings indicate that 3D Ni0.5Co0.5Se2 bimetallic selenide nanospheres were uniformly loaded within the few-layer Ti3C2Tx MXene wrapper in a short period. The optimal NCSe/Ti3C2Tx-2 electrode can demonstrate a specific capacitance of 752.4 F g-1 at 1 A g-1. Furthermore, the asymmetric supercapacitor combined with activated carbon maintains a capacitance retention of 110% even after 5000 cycles. The method of directly growing active substances on few-layer Ti3C2Tx MXene will provide inspiration for the manufacture of high-pseudocapacitance supercapacitors.

Gram-scale microwave-assisted synthesis of high-quality CsPbBr3 nanocrystals for optoelectronic applications

Fully inorganic halide perovskite nanocrystals (NCs) are promising candidates for optoelectronic applications due to their beneficial properties such as their amenability to solution processing, high absorption coefficients, and high quantum yields. Various methods have been developed to prepare perovskite CsPbX3 (X = Cl, Br, and I) NCs; however, large-scale synthesis with high-quality CsPbX3 NCs remains challenging. In the study, we report an advanced method for the gram-scale synthesis of all-inorganic perovskite NCs via specially designed microwave-assisted synthesis, which offers uniform reaction energy transfer, excellent reproducibility, and flexible parameter tuning. The composition, size and uniformity of the CsPbBr3 NCs have been optimized by controlling the surfactant ratio, precursor ratio, and reaction time. This systematic optimization leads to the production of gram-scale (> 0.165 g per a 100 ml reaction mixture for a single synthesis cycle) high-quality, phase-pure CsPbBr3 NCs with a uniform size of ∼ 10 nm. These optimized NCs exhibit a sharp photoluminescence peak centered at 515 nm with a photoluminescence quantum yield of 94 % and produce excellent radioluminescence under X-ray irradiation. To test the feasibility of these NCs for use in real optoelectronic devices, a photodetector consisting of CsPbBr3 NCs and monolayer MoS2 was fabricated, demonstrating enhanced photosensitivity and a faster response time compared with a pure MoS2-based photodetector. The proposed gram-scale microwave-assisted synthesis method thus has the potential to promote the commercialization of metal halide perovskite NCs through cost-effective mass production for use in many optoelectronic applications.

Photocatalytic degradation of brilliant green and 4-nitrophenol using Ni-doped Gd(OH)3 nanorods

Gadolinium hydroxide (Gd(OH)3) was synthesized via a microwave-assisted synthesis method. Nickel ion (Ni2+) was doped into Gd(OH)3, in which 4–12% Ni-Gd(OH)3 was synthesized, to study the effect of doping. The structural, optical, and morphological properties of the synthesized materials were analyzed. The crystallite sizes of the hexagonal structure of Gd(OH)3 and Ni-Gd(OH)3, which were 17–30 nm, were obtained from x-ray diffraction analysis. The vibrational modes of Gd(OH)3 and Ni-Gd(OH)3 were confirmed using Raman and Fourier-transform infrared spectroscopies. The band gap energy was greatly influenced by Ni-doping, in which a reduction of the band gap energy from 5.00 to 3.03 eV was observed. Transmission electron microscopy images showed nanorods of Gd(OH)3 and Ni-Gd(OH)3 and the particle size increased upon doping with Ni2+. Photocatalytic degradations of brilliant green (BG) and 4-nitrophenol (4-NP) under UV light irradiation were carried out. In both experiments, 12% Ni-Gd(OH)3 showed the highest photocatalytic response in degrading BG and 4-NP, which is about 92% and 69%, respectively. Therefore, this study shows that Ni-Gd(OH)3 has the potential to degrade organic pollutants.

Synthesis, Spectral Characterization and Photoluminescence of 3-chloro-6-methoxy-2-(methylsulfanyl)quinoxaline in Different Solvents: An Experimental and Theoretical Investigation Using DFT.

In the present work, we synthesized 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ) using a microwave-assisted synthesis method. The physicochemical structural analysis of the synthesized compound utilizing 1H-NMR, 13C-NMR, and FT-IR spectroscopy techniques. The photophysical properties of 3MSQ was examined through absorption and fluorescence spectroscopy. Spectroscopic analyses revealed a bathochromic shift in both absorption and fluorescence spectra, attributed to the π → π* transition. Ground and excited state dipole moments was experimentally determined using the solvatochromic shift method, employing various correlations such as Lippert's, Bakhshiev's, Kawski-Chamma-Viallet's equations, and solvent polarity parameters. Our findings indicate that the excited state dipole moments exceed those of the ground state, suggesting increased polarity in the excited state. Further, the while detailed bond length, bond angles, dihedral angles, Mulliken charge distribution, ground state dipole moments and HOMO-LUMO energy gap estimated through ab initio computations using Gaussian-09W. The value of energy band gap obtained from both the methods are in good agreement. Furthermore, employing DFT computational analysis, we identified reactive centers such as electrophilic and nucleophilic sites using molecular electrostatic potential (MESP) 3D plots. Additionally, CIE chromaticity analysis was performed to understand the photoluminescent properties of 3MSQ. The insights derived from these analyses contribute to a better understanding of the molecule's electronic structure, photophysical properties, and solute-solvent interactions, thus providing valuable information regarding its behaviour and characteristics under diverse conditions. These results contribute to a comprehensive understanding of the molecular structure and properties of 3-chloro-6-methoxy-2-(methyl sulfanyl) quinoxaline (3MSQ).

Catalytically Competent Fluorinated Barnase Variants

AbstractProteins play critical roles in all living organisms, and their properties and functions result directly from their primary sequences. Fluorine, though seldom found in natural organic compounds, has been shown to impart desirable properties to small molecules and proteins alike. However, studies on the impact of this element in enzyme activity and protein–protein interaction are largely absent from the literature. Here we present a microwave-assisted SPPS method for the total synthesis of site-specifically fluorinated barnase variants, as well as characterization of their folding and activity. CD spectroscopy and fluorescence-based activity assays show that the fluorinated amino acids are generally not perturbative of the protein structure and that enzyme activity, albeit reduced, is retained in all variants.

Microwave-assisted synthesis of SnO2:ZnO nanocomposites for photocatalytic, antimicrobial and electrochemical urea detection applications

In this work, we have synthesized SnO2:ZnO nanocomposites (0.25, 0.5, 0.75, and 1 M ZnO) by employing an efficient microwave-assisted synthesis method. The synthesized nanocomposite's structural, morphological, and optical characteristics are examined using different physicochemical techniques. The X-ray diffraction patterns revealed that the SnO2 and ZnO nanoparticles crystallize in tetragonal and hexagonal crystal systems, respectively. This observation is further substantiated by the results obtained in the Raman analysis. The Field Emission Scanning Electron Microscope study of SnO2:ZnO nanocomposites (NCs) reveals a few rod-shaped nanoparticles as well as big, irregularly shaped particles of reduced size. Additionally, the absorption edge of diffuse reflectance UV–visible spectra exhibits a red shift, and the band gap value of SnO2:ZnO NCs at equal proportion is determined to be 3.3 eV. In the presence of hydrogen peroxide (H2O2), the photocatalytic degradation efficiency of the synthesized nanocomposites is investigated for different dyes. With a degradation efficiency of 98 %, the nanocomposites tend to be more reactive towards crystal violet dye (20 ppm) than the other dyes while adding 20 mg of synthesized SnO2:ZnO NCs in equal proportions. The impact of pH and reactive oxygen species involved in the degradation process is also tested. SnO2:ZnO material showed nearly similar degradation efficiency even after six recycles. The study of electrochemical detection of urea employing SnO2:ZnO NCs showed a two-fold increase in peak current value with a detection limit between 0.05 and 4 mM urea. In addition, Escherichia coli and Bacillus subtilis strains were used to test the nanocomposite's antibacterial capabilities, which showed promise as potential antimicrobial agents.

Green synthesis of silica gel adsorbents: microwave boosts silanol groups for improved moisture uptake

This research investigates the influence of microwave irradiation on the silanol content and moisture adsorption capacity of silica gel prepared from clear glass waste. Employing a green and efficient microwave-assisted synthesis method, we demonstrate rapid formation of silica gel with enhanced properties. Fourier-transform infrared (FTIR) analysis confirms the presence of silanol (Si-OH) groups on the synthesized gel, with a focus on the characteristic peak at 956.44 cm⁻¹ indicating their abundance. Notably, the peak area of this peak significantly increases with increasing irradiation time (5 to 15 minutes). This translates to a parallel increase in moisture adsorption capacity, rising from 56% to 82%. The enhanced silanol content suggests the potential of microwave-derived silica gel as a high-performance desiccant, as these groups directly contribute to moisture binding. Our findings highlight the promising potential of waste glass valorization via microwave synthesis for developing sustainable and effective moisture adsorbents.

2D hexagonal CuGaSe2 nanosheets by a microwave assisted synthesis method: photoresponse and optical study for optoelectronic applications

CuGaSe2 hexagonal nanosheets have been synthesized by microwave irradiation through varying irradiation times at constant power. The photocurrent enhanced with an increase in irradiation with the confirmation of ohmic behavior.

Scalable solid-state synthesis of 2D transition metal oxide/graphene hybrid materials and their utilization for microsupercapacitors.

Two-dimensional metal oxide (MO) nanostructures have unique properties compared with their bulk or 0D and 1D (nanoparticle and nanowire) counterparts. Their abundant surface area and atomically thin 2D structure are advantageous for their applications in catalysis and energy, as well as integration with 2D layered materials such as graphene and reduced graphene oxide (rGO). However, fast and scalable synthesis of 2D MOs and their nanocomposites remains challenging. Here, we developed a microwave-assisted solid-state synthesis method for the scalable generation of 2D MOs and 2D MO/rGO nanocomposites with tunable structure and composition. The structures and properties of 2D Fe2O3 and 2D ZnO as well as their nanocomposites with rGO were systematically investigated. The excellent electrochemical properties of such 2D MO/rGO nanocomposites also enable us to use them as electrode materials to fabricate microsupercapacitors. This work provides new insights into the scalable and solid-state synthesis of 2D nanocomposites and their potential applications in catalysis, energy conversion and storage.

Hydrogenated TiO2 Carbon Support for PtRu Anode Catalyst in High-Performance Anion-Exchange Membrane Fuel Cells.

The availability of durable, high-performance electrocatalysts for the hydrogen oxidation reaction (HOR) is currently a constraint for anion-exchange membrane fuel cells (AEMFCs). Herein, a rapid microwave-assisted synthesis method is used to develop a core-shell catalyst support based on a hydrogenated TiO2/carbon for PtRu nanoparticles (NPs). The hydrogenated TiO2 provides a strong metal-support interactionwith the PtRu NPs, which improves the catalyst's oxophilicity and HOR activity compared to commercial PtRu/C and enables greater size control of the catalyst NPs. The as-synthesized PtRu/TiO2/C-400 electrocatalyst exhibits respectable performance in an AEMFC operated at 80 °C, yielding the highest current density (up to 3× higher) within the catalytic region (compared at 0.80-0.90V) and voltage efficiency (68%@ 0.5 A cm-2) values in the compared literature. In addition, the cell demonstrates promising short-term voltage stability with a minor voltage decay of 1.5mV h-1. This "first-of-its-kind in alkaline" work may open further research avenues to develop rapid synthesis methods to prepare advanced core-shell metal-oxide/carbon supports for electrocatalysts for use in the next-generation of AEMFCs with potential applicability to the broader electrochemical systems research community.

Microwave-assisted Method for Synthesis of Cassava Starch-Grafted Polyacrylamide Hydrogel: Initiator and Irradiation Power Variation

Microwave-assisted Method for Synthesis of Cassava Starch-Grafted Polyacrylamide Hydrogel: Initiator and Irradiation Power Variation

Synthesis of defect-engineered molybdenum sulfides on reduced graphene oxide for enhanced hydrogen evolution reaction kinetics

Amorphous molybdenum sulfide (a-MoS3) is a promising non-precious electrocatalyst for hydrogen evolution reaction owing to the abundant defective active sites. Here in, we show a rapid microwave-assisted synthesis method to produce a-MoS3 catalysts on reduced graphene oxide (rGO) substrates. The a-MoS3 reported in this study comprise of two possible 1D chain-like structures, i.e., with molybdenum (IV) in Weber's model and molybdenum (V) in Hibble's model, unlike the polymeric cluster type a-MoS3 structures reported in literature. Thermal annealing of the microwave-prepared a-MoS3 produced a family of defect-engineered MoSx/rGO hybrids, from a-MoS3 to crystalline MoS2, which showed tunable HER activities. XPS analysis provided in-depth understanding of the compositional changes in MoSx/rGO with thermal annealing. The a-MoS3/rGO 250 (annealed at 250 °C) exhibited the highest HER catalytic activity among all the MoSx/rGO hybrids, with an overpotential of 208 mV at 10 mA/cm2, a low Tafel slope of 52 mV/decade, a high double layer capacitance of 3.7 mF/cm2 and a high TOF value of 0.43 H2/s per site at the HER overpotential of 208 mV. The excellent HER activity is attributed to both MoV and sulfur active sites. This study provides a controllable, scalable and rapid synthesis method to produce 1D chain-like a-MoS3 structures for HER electrocatalysis.

One-Pot, Optimized Microwave-Assisted Synthesis of Difunctionalized and B-N Co-Doped Carbon Dots: Structural Characterization.

In this work, we employed a novel microwave-assisted synthesis method to produce nitrogen and boron co-doped carbon dots (B-N co-doped CDs). To achieve optimal synthesis, we conducted a comprehensive parameter modulation approach, combining various synthesis temperatures, times, and precursor concentrations, while keeping the power constant at 150 W and pH 5. Using maximum fluorescence emission as our response variable, the best conditions were identified as 120 °C, 3 min, and a precursor concentration of 1 mg/mL. Characterization using field emission scanning electron microscopy revealed these CDs to have a spherical morphology with an average size of 10.9 ± 3.38 nm. Further high-resolution transmission electron microscopy showed an interplanar distance of 0.23 nm, which is in line with prior findings of CDs that present a 0.21 nm distance corresponding to the (100) plane of graphite. Optical properties were ascertained through UV-vis absorption, identifying distinct π-π* and n-π* transitions. Fluorescence spectroscopy highlighted an emission peak at 375 nm when excited at 295 nm, achieving a quantum yield of 56.7%. Fourier-transform infrared spectroscopy and Raman spectroscopy analyses confirmed the boronic acid and amine groups' presence, underscoring the graphitic nature of the core and the co-doping of boron and nitrogen. These empirical observations were compared with theoretical investigations through simulated Raman spectra, proposing a potential structure for the CDs. X-ray photoelectron spectroscopy further endorsed the co-doping of nitrogen and boron, along with the detection of the specified functional groups. All these characteristics could lend this nanomaterial to different types of applications such as fluorescent probes for a broad range of analytes and for fluorescent cell imaging.

Determination of Thallium in Tea with Preconcentration by Microwave-Assisted Synthesized Molybdenum Disulfide Nanoparticles and Flame Atomic Absorption Spectrometry (FAAS) Analysis

A simple, quick and environmentally friendly microwave-assisted synthesis method was developed to produce MoS2 nanoparticles (MoS2NP) for the preconcentration of thallium. The characteristics of the synthesized MoS2NP were validated by x-ray diffraction (XRD) and scanning electron microscopy (SEM). The determination of thallium was achieved with MoS2NP based preconcentration and a flame atomic absorption spectrophotometer (MoS2NP-PM-FAAS). A detection limit of 14.6 µg/kg was achieved for thallium using the optimum conditions by the MoS2-PM-FAAS method. The developed method provided an improvement in the detection power of the FAAS system by approximately 20-fold. The applicability of the method was validated with tea samples through spike recovery experiments.

A facile one-step microwave-assisted synthesis of bismuth oxytelluride nanosheets for optoelectronic and dielectric application: An experimental & computational approach

In the recent developments of research on various 2D materials, a new type of semiconducting material, bismuth oxychalcogenides (Bi2O2X, X = S, Se, Te), has gained tremendous attention among the scientific community. Compared to other Bi2O2X, Bi2O2Te has not acquired significant attention due to the difficulty of synthesizing stable composition. Here in this report, we have used "microwave-assisted synthesis method" to prepare bismuth oxytelluride samples with varying synthesis conditions. A few sharp and well-defined diffraction peaks were observed from crystallographic studies, along with several binary phases. Nanosheet-like morphology was observed for different as-prepared samples. The elemental mapping confirms the presence of Bi, O, and Te in the synthesized samples. In the UV-Vis absorption spectra, a redshift with the variation of synthesis conditions was observed, suggesting the presence of more acceptor states. The calculated bandgap energies display the wide bandgap nature of the samples. A broad photoluminescence emission spectrum with peaks centered around orange-red regions was observed for individual nanosheet cases, making them useful for various optoelectronic applications. The temperature and frequency-dependent dielectric measurements were carried out for the possible application in energy storage. The obtained conductivity of the samples is suitable for different electrical applications. The computational analysis using the DFT method was carried out to provide some necessary information about the structure and physical properties of the prepared materials.