Ag Compounds Research Articles

Syntheses, Structures, and Thermal Decomposition Kinetics of Two Silver/Copper‐Based Coordination Compounds with 1,2,4‐Triazole‐Containing Ligand

AbstractIn this work, two silver/copper‐based coordination compounds {[Ag(tty)]⋅NO3}n (1) and {[Cu2Cl2(tty)2(H2O)2]⋅Cl⋅NO3 ⋅ (H2O)2}n (2) (tty=1,2,4,5‐tetra(1H‐1,2,4‐triazol‐1‐yl))benzen), were synthesized using the different metal salts under the hydrothermal condition. Structural analyses show that compound 1 features tilted L‐shaped 1D Ag chains structure and compound 2 presents a 2D layer with free Cl−, NO3− and water molecules. The experimental results reveal that 1 displays considerably high thermal stability with the thermal decomposition temperature above 337 °C compared to compound 2, which further exemplifies that the framework structures may have a crucial effect on the resultant thermal stability. Additionally, the non‐isothermal kinetics parameters were evaluated at different heating rates by Kissinger's and Ozawa‐Doyle's methods. Importantly, the kinetic triplets (the apparent activation energy (Ea), the preexponential factor (logA) and the mechanism function (ƒ(α)) and the related thermodynamic parameters (the Gibbs energy of activation, ▵G≠, the enthalpy of activation, ▵H≠, and the entropy of activation, ▵S≠) of the thermal decomposition processes are discussed and calculated in detail.

Synergistic effect of lone-pair electron and atomic distortion in introducing anomalous phonon transport in layered PbXSeF (X= Cu, Ag) compounds with low lattice thermal conductivity

Using first-principles calculations, self-consistent phonon theory and Boltzmann transport theory, the crystal structure, phonon and electronic transport, and thermoelectric (TE) properties of PbXSeF (X = Cu, Ag) compounds are comprehensive explored in the current work. The heterogeneous bonding characteristics along the in-plane and out-of-plane directions lead to low lattice thermal conductivities in PbXSeF (X = Cu, Ag) compounds. The low lattice thermal conductivity is primarily attributed to strong anharmonicity caused by the lone-pair electrons of Pb. Notably, the PbCuSeF compound, despite the lighter mass in comparison with PbAgSeF, exhibits relatively lower lattice thermal conductivity. Such finding can be attributed to the distortion introduced by Cu atom, which leads to strong quartic anharmonicity, and thereby suppressing the heat-carrying phonons through the rattling-like behavior of Cu atom. The lone-pair electrons of Pb2+ and the heterogeneous bonding characteristics in PbXSeF (X = Cu, Ag) compounds contribute the multi-valley band degeneracy, resulting the decoupling of Seebeck coefficient and electrical conductivity with carrier concentration while generating in a high power factor. Our current work not only illustrates the fundamental insights into the low lattice thermal conductivity and related anomaly of layered PbXSeF (X = Cu, Ag) compounds based on the four-phonon scattering and multiple carrier scattering rates, but also highlights the anisotropic feature of electronic and thermal transport properties.

Electrochemical modification of the Ti[sbnd]15Mo alloy surface in solutions containing Ag2O, Ag3PO4 and Ca3(PO4)2 particles

Implants with bioactive coatings are becoming increasingly popular in bioengineering. The incorporation of silver nanoparticles into the oxide layer supports the antibacterial effect. This article describes the surface modification of Ti15Mo alloy subjected to the plasma electrochemical oxidation (PEO) process in baths containing Ag compounds: Ag2O, Ag3PO4, and Ag3PO4+ Ca(PO4)2 to incorporate antibacterial silver particles into the oxide layer on the surface of the tested alloy. Scanning electron microscopy revealed changes in the surface porosity of the obtained oxide layers. Energy dispersive analysis, Raman spectroscopy, and X-ray electron spectroscopy determined the chemical composition and distribution of elements on the sample's surface. The tests showed the presence of embedded silver particles and uniform distribution on the surface. The bioactivity of the obtained layer was tested by adhesion tests of bacteria and fungi: Staphylococcus aureus (ATCC 25923), Escherichia coli (ATCC 25922), and Candida albicans (ATCC 2091).

Water‐soluble astaxanthin and silver enriched poly(vinyl alcohol)/silk fibroin crosslinking electrospun nanofiber for wound dressing

AbstractThe aim of this work is to fabricate a novel electrospun poly(vinyl alcohol) (PVA)/silk fibroin (SF) nanofibrous membrane containing astaxanthin (ASTA) and silver (Ag) nanoparticles as potential wound dressing. Since ASTA is typically liposoluble, the bioavailability could be greatly enhanced by improving its hydrophilicity. The antioxidant performance of eletrospun membrane is verified by ABTS radical scavenging assays. The beadless fibers could be fabricated at 16 kV when PVA (12, wt%) is blended with SF (6, wt%). In addition, the membrane is carefully chemically crosslinked by comparing the efforts (i.e., mechanical strength and water resistance) of glutaraldehyde dipping and vapor treatment. The morphology of the electrospun membrane is observed by scanning electron microscopy and optical microscope. The formation of Ag nanoparticles, which provides the membranes antibacterial properties, is also confirmed by energy dispersive spectroscopy and inhibition zone test. Meanwhile, the PVA/SF/ASTA/Ag compound membrane is characterized by Fourier transform infrared spectroscopy, x‐ray diffraction, thermo gravimetric analysis, differential thermal analysis, and water contact angle. The releasing of ASTA is also measured, and kinetic data are adjusted by Higuchi models. Finally, the biocompatibility is confirmed by in vitro cell staining experiments and in vivo rat models.

Study on the Anharmonic Interaction in Negative Thermal Expansion Compounds Ag2O and Cu2O by Three-Phonon Scattering

Study on the Anharmonic Interaction in Negative Thermal Expansion Compounds Ag₂O and Cu₂O by Three-Phonon Scattering

Solution-State Studies, X-ray Structure Determination and Luminescence Properties of an Ag(I) Heteroleptic Complex Containing 2,9-Bis(styryl)-1,10-phenanthroline Derivative and Triphenylphosphine

A novel heteroleptic Ag(I) compound, formulated as [AgL(PPh3)]BF4 (1) (where L represents 2,9-bis((E)-4-methoxystyryl)-1,10-phenanthroline and PPh3 stands for triphenylphosphine), was successfully synthesized and thoroughly characterized. The compound’s stability in solution was confirmed through 1D and 2D nuclear magnetic resonance (NMR). The photo-irradiation of the complex in a CDCl3 solution, utilizing a common portable UV lamp emitting at λ = 365 nm, led to the partial transformation of the E,E-geometric isomer to E,Z, ultimately yielding a 1:1.4 molar ratio of isomers. Its molecular structure was determined via X-ray crystallography, while molecular packing was assessed using Hirshfeld calculations. The most notable interactions (51%) within the cationic inner sphere involved H···H bonds. The photophysical characteristics of the complex and L were evaluated both in the solid state and in solution (dichloromethane). Compound 1 is a weak emitter, with photoluminescence quantum yields of 8.6% and 4.3% in solution and the solid state, respectively.

Regulating the Coordination Environment by Using Isomeric Ligands: Enhancing the Energy and Sensitivity of Energetic Coordination Compounds.

Transforming the energy storage structure is an effective approach to achieve a balance between the detonation performance and the sensitivity of energetic compounds, with a goal of high energy and low sensitivity. Building upon previous work, this study employed an isomeric compound 1H-pyrazole-3-carbohydrazide (3-PZCA) as a ligand and creatively designed the energetic coordination compound (ECC) Ag(3-HPZCA)2(ClO4)3 (ECC-1). It is a novel material with a dual structure of ionic salts and coordination compounds, which represents the first report of such a structure in Ag(I)-based ECCs. With its unique structures, ECC-1 exhibits a larger [ClO4-] content, a higher oxygen balance constant (OB = 0%), and superior mechanical sensitivity (IS = 13 J and FS = 40 N). Theoretical calculations indicate that ECC-1 has a higher detonation performance compared to previous work. Furthermore, the explosive experiment testing results demonstrate that it can be ignited by lower-threshold lasers and possesses excellent initiation capability and explosive power, making it suitable not only as a primary explosive but also as a secondary explosive.

Designed bifunctional flower-like structural molybdenum disulfide doped with Ag atoms for clean energy and contaminant detection

An efficient bifunctional material still remains a stupendous challenge for the use of Surface-enhanced Raman scattering (SERS) substrate and hydrogen evolution reaction (HER) electrocatalysts and suffer from cost issues. In this study, heteroatom Ag doping instead of Ag compound MoS2 has been used to activate the inert plane of MoS2 and improve charge transfer, modulating the SERS and HER properties of MoS2. As SERS substrate, Ag doped MoS2 can be widely used for the rapid detection of organic dyes (MG, CV, R6G), pesticides (endosulfan and dipterex), and endocrine disrupter Bisphenol A and biological macromolecules bilirubin. Meanwhile, the HER activity of the MoS2 is remarkably boosted by introducing Ag atoms. The low overpotentials of pure MoS2 is 524 mV, while the low overpotentials of the Ag doped MoS2 can be reach 54 mV in alkaline electrolytes. Tafel slope, electrochemically active surface area (ECSA), Turnover frequency (TOF) and the normalized ECSA were analyzed to reveal the real reason for the increasing in electrocatalytic activity. As-synthesized Ag doped MoS2 shows highly efficient hydrogen evolution. This work synthesized low-cost bifunctional materials Ag doped MoS2 not only provides a guidance for MoS2-base SERS substrate design but also facilitates cope with the growing demand for clean energy.

Discrete Mono-, Di-, and Trinuclear Anions [MoOF5]-, [MoVOF5]2-, [MoO2F4]2-, [Mo2O2F9]-, [Mo3O3F13]-, and the Infinite Chain Anion [MoO2F3]- Obtained from Reactions of MoOF4: Synthesis and Analysis of the Structure-Chemical Relations of the Compounds.

The herein-reported oxyfluoridometallate salts were synthesized and structurally characterized during the studies of the Lewis acidity of MOF4 (M = Mo, W) with various fluoride ion donors (RbF, CsF, TlF, AgF, SrF2, BaF2, PbF2) in different solvents (aqHF 48%, aHF, BrF3, ClF3). Phase-pure MoOF4 was either synthesized by hydrolysis of MoF6 with SiO2 in anhydrous HF (aHF) or by reactions of BrF3 with MoO2 or MoO3, respectively. The compound was characterized by infrared and Raman spectroscopy, solid-state quantum-chemical calculations, as well as powder and single-crystal X-ray diffraction. MoOF4 reacted with PbF2 in aHF forming Pb[MoOF5]2, while under comparable conditions, WOF4 formed Pb3[WOF5]4F2, containing the [WOF5]- anion. Salts containing such [MoOF5]- anions were also directly obtained from reactions of BrF3, MoO3, and AF2 (A = Sr, Ba), while with AgF, the compound Ag[Mo2O2F9] was observed. ClF3 reacted with MoO3 to form [ClOF2][Mo3O3F13]. Carrying out similar reactions in aqueous HF (aqHF) in autoclaves under hydrofluorothermal conditions leads to O-richer compounds with the composition A[MoO2F4] (A = Sr, Ba). With RbF or Tl2(CO3), the compounds A[MoO2F3] (A = Rb, Tl) were obtained. With CsF reduction to Mo(V) occurred as Cs2[MoVOF5] was formed. We report on similarities and differences within the respective anions and within the crystal structures of these compounds.

3D Ag(I) coordination polymer sandwiched by water-muconate anionic layers: Synthesis, structure, Hirshfeld surface analysis, binding with BSA, and photocatalytic activity

The sonochemical reaction between silver salt, 1,3-bis(4-pyridylpropane (bpp) and trans,trans-muconic acid (H2muc) formed an Ag(I) coordination polymer with a 3D supramolecular sandwich architecture, {[Ag8(bpp)8(H2O)3].(muc)4.29(H2O)}n, (1) consisting of the silver-bpp cationic host that alternates with 2D water–muc guest anionic layers. The latter is formed by H-bonded water molecules-anions comprising hexagonal (H2O)6 clusters. The Hirshfeld surface and fingerprint plots have been used to quantify the weak intermolecular interactions in the crystal packing arrangement. The study showed that intermolecular hydrogen bonds are the most critical in constructing the titled supramolecular complex, accounting for 51.2% of the total Hirshfeld surface. Several spectrofluorimetric methods have been employed to investigate the binding interaction between Bovine Serum Albumin (BSA) and the titled complex. The complex induced significant fluorescence quenching of BSA, indicating a strong binding affinity for the protein. Static or ground state complex formation was envisaged as the primary quenching mechanism when the complex interacts with BSA. In addition, the Ag compound also offers photocatalytic properties by degrading the toxic organic methylene blue dye.

Cross-Coupling Reactions Enabled by Well-Defined Ag(III) Compounds: Main Focus on Aromatic Fluorination and Trifluoromethylation.

AgIII compounds are considered strong oxidizers of difficult handling. Accordingly, the involvement of Ag catalysts in cross-coupling via 2e- redox sequences is frequently discarded. Nevertheless, organosilver(III) compounds have been authenticated using tetradentate macrocycles or perfluorinated groups as supporting ligands, and since 2014, first examples of cross-coupling enabled by AgI /AgIII redox cycles saw light. This review collects the most relevant contributions to this field, with main focus on aromatic fluorination/perfluoroalkylation and the identification of AgIII key intermediates. Pertinent comparison between the activity of AgIII RF compounds in aryl-F and aryl-CF3 couplings vs. the one shown by its CuIII RF and AuIII RF congeners is herein disclosed, thus providing a more profound picture on the scope of these transformations and the pathways commonly associated to C-RF bond formations enabled by coinage metals.

Comparative in vivo toxicokinetics of silver powder, nanosilver and soluble silver compounds after oral administration to rats

Silver (Ag; massive, powder and nanoform) and Ag compounds are used in industrial, medical and consumer applications, with potential for human exposure. Uncertainties exist about their comparative mammalian toxicokinetic (‘TK’) profiles, including their relative oral route bioavailability, especially for Ag massive and powder forms. This knowledge gap impedes concluding on the grouping of Ag and Ag compounds for hazard assessment purposes. Therefore, an in vivo TK study was performed in a rat model. Sprague–Dawley rats were exposed via oral gavage for up to 28 days to silver acetate (AgAc; 5, 55, 175 mg/kg(bw)/d), silver nitrate (AgNO3; 5, 55, 125 mg/kg(bw)/d), nanosilver (AgNP; 15 nm diameter; 3.6, 36, 360 mg/kg(bw)/d) or silver powder (AgMP; 0.35 µm diameter; 36, 180, 1000 mg/kg(bw)/d). Total Ag concentrations were determined in blood and tissues to provide data on comparative systemic exposure to Ag and differentials in achieved tissue Ag levels. AgAc and AgNO3 were the most bioavailable forms with comparable and linear TK profiles (achieved systemic exposures and tissue concentrations). AgMP administration led to systemic exposures of about an order of magnitude less, with tissue Ag concentrations 2–3 orders of magnitude lower and demonstrating non-linear kinetics. The apparent oral bioavailability of AgNP was intermediate between AgAc/AgNO3 and AgMP. For all test items, highest tissue Ag concentrations were in the gastrointestinal tract and reticuloendothelial organs, whereas brain and testis were minor sites of distribution. It was concluded that the oral bioavailability of AgMP was very limited. These findings provide hazard assessment context for various Ag test items and support the prediction that Ag in massive and powder forms exhibit low toxicity potential.

Synthesis, structural characterization, and antibacterial activity of alkenyl functionalized imidazolium N-heterocyclic silver(I) and gold(I) carbene complexes

Synthetic, structural, and antibacterial studies of a series of functionalized monocarbene NHC of silver(I) and gold(I) complexes are reported. Silver NHC compounds of general formula [AgCl{NHC}] 1a–e have been obtained in excellent yields by the traditional synthetic method using Ag2O, as starting material, and the corresponding 3-substituted 1-(2-methylallyl)imidazolium chloride salts L1–L5. NHC–Ag(I) compounds 1a–e were used as transmetalation agents to synthesize monocarbenes NHC–Au(I) complexes [AuCl{NHC}] 2a–e in good yields by using [AuCl(SMe2)] as a source of gold (I). All compounds were characterized by spectroscopic and analytic techniques. The molecular structures of seven compounds L3, 1a, 1d, 2a, 2a′, 2c and 2d were confirmed by a single-crystal X-ray diffraction method. Elemental analysis and powder X-ray diffraction (PXRD) experimental studies were also carried out. In addition, in vitro antibacterial assays, of the series NHC–Ag(I) 1a–e and NHC–Au(I) 2a–e were tested against three Gram positives: Staphylococcus aureus, Bacillus subtilis, and Enterococcus faecalis, and three Gram negatives: Pseudomonas aeruginosa, Escherichia coli and Salmonella typhi bacterial strains by Kirby–Bauer’s disk diffusion method. Silver compounds 1a, 1d, and all gold compounds showed excellent activity against S. aureus and S. typhi, though both types of complexes showed antibacterial activity, gold complexes were found to be the most active antibacterials. Good activity was shown by complexes 1a and 1d against P. aerouginosa, E. coli, S. typhi, S. aureus and E. feacalis and compounds 2b and 2e against E. faecalis. An excellent activity was shown by compound 2a against S. aureus with the highest inhibitory zone of 26 ± 0 mm.

Chemical Synthesis of Innovative Silver Nanohybrids with Synergistically Improved Antimicrobial Properties.

The wide use of antibiotics has created challenges related to antibiotic-resistant bacteria, which have been increasingly found in recent decades. Antibiotic resistance has led to limited choices of antibiotics. Multiple old antimicrobial agents have high antimicrobial properties toward bacteria, but they unfortunately also possess high toxicity toward humans. For instance, silver (Ag) compounds were frequently used to treat tetanus and rheumatism in the 19th century and to treat colds and gonorrhea in the early 20th century. However, the high toxicity of Ag has limited its clinical use. We aimed to reformulate Ag to reduce its toxicity toward human cells like osteoblasts and to optimize its antimicrobial properties. Ag, an old antimicrobial agent, was reformulated by hybriding nanomaterials of different dimensions, and silver nanoparticles (AgNPs) of controllable sizes (95-200 nm) and varying shapes (cube, snowflake, and sphere) were synthesized on carbon nanotubes (CNTs). The obtained AgNP-CNT nanohybrids presented significantly higher killing efficacy against Staphylococcus aureus (S. aureus) compared to AgNPs at the same molar concentration and showed synergism in killing S. aureus at 0.2 and 0.4 mM. AgNPs presented significant osteoblast toxicity; in contrast, AgNP-CNT nanohybrids demonstrated significantly enhanced osteoblast viability at 0.04-0.8 mM. The killing of S. aureus by AgNP-CNT nanohybrids was fast, occurring within 15 min. Ag was successfully reformulated and Ag nanohybrids with various AgNP shapes on CNTs were synthesized. The nanohybrids presented significantly enhanced antimicrobial properties and significantly higher osteoblast cell viability compared to AgNPs, showing promise as an innovative antimicrobial nanomaterial for a broad range of biomedical applications.

AuAg nanocomposites suppress biofilm-induced inflammation in human osteoblasts

Staphylococcus aureus (S. aureus) forms biofilm that causes periprosthetic joint infections and osteomyelitis (OM) which are the intractable health problems in clinics. The silver-containing nanoparticles (AgNPs) are antibacterial nanomaterials with less cytotoxicity than the classic Ag compounds. Likewise, gold nanoparticles (AuNPs) have also been demonstrated as excellent nanomaterials for medical applications. Previous studies have showed that both AgNPs and AuNPs have anti-microbial or anti-inflammatory properties. We have developed a novel green chemistry that could generate the AuAg nanocomposites, through the reduction of tannic acid (TNA). The bioactivity of the nanocomposites was investigated in S. aureus biofilm-exposed human osteoblast cells (hFOB1.19). The current synthesis method is a simple, low-cost, eco-friendly, and green chemistry approach. Our results showed that the AuAg nanocomposites were biocompatible with low cell toxicity, and did not induce cell apoptosis nor necrosis in hFOB1.19 cells. Moreover, AuAg nanocomposites could effectively inhibited the accumulation of reactive oxygen species (ROS) in mitochondria and in rest of cellular compartments after exposing to bacterial biofilm (by reducing 0.78, 0.77-fold in the cell and mitochondria, respectively). AuAg nanocomposites also suppressed ROS-triggered inflammatory protein expression via MAPKs and Akt pathways. The current data suggest that AuAg nanocomposites have the potential to be a good therapeutic agent in treating inflammation in bacteria-infected bone diseases.

Double Pseudopolymeric [Au{S2CN(CH2)5}2]2[Ag2Cl4]·CH2Cl2 Complex: Preparation, Principles of Supramolecular Self-Assembly, Thermal Behavior, and Biological Activity against Mycolicibacterium smegmatis Strain

The double Au(III)–Ag(I) complex crystallizing as the solvated form of [Au{S2CN(CH2)5}2]2[Ag2Cl4]· CH2Cl2 (I) was obtained by the reaction of silver(I) N,N-pentamethylenedithiocarbamate with a solution of Na[AuCl4]/5.15 M NaCl. According to X-ray diffraction data (CIF file CCDC no. 2062810), the structural units of the compound are nonequivalent [Au{S2CN(CH2)5}2]+ cations (noncentrosymmetric A and centrosymmetric B and C in a ratio of 2 : 1 : 1), cyclic tetrachlorodiargentate(I) anions, [Ag2Cl4]2–, and solvating CH2Cl2 molecule. The latter is retained in the structure due to two nonequivalent C–H···Cl hydrogen bonds formed with the cyclic [Ag2Cl4]2– anion involving its terminal Cl(1) and bridging Cl(2) chlorine atoms. The supramolecular self-organization of I is based on a system of multiple Ag···S and Cl···S secondary interactions that сombine the ionic structural units of the complex into an intricate two-dimensional pseudopolymer layer. A study of the thermal behavior of I by simultaneous thermal analysis established the conditions for quantitative reduction of bound gold(III) and silver(I). The studied Au(III)–Ag(I) compound exhibits a high level of biological activity against the nonpathogenic M. smegmatis strain.

Influence of excitation conditions in an alternating field on kinetic and dielectric characteristics intercalated compounds Ag-=SUB=-x-=/SUB=-MoSe-=SUB=-2-=/SUB=-

Using the technique of impedance spectroscopy, data on the effect of the magnitude of the variable signal and the constant bias on the kinetic characteristics of the AgxMoSe2 samples were obtained. The effect of temperature on the parameters of the impedance spectra of the studied compounds and on their dielectric characteristics, which were analyzed within the framework of the electrical modulus formalism, is also shown. Keywords: impedance, intercalates, molybdenum diselenide, silver, permittivity, electric modulus.

La26Ge19M5O5 (M = Ag, Cu): Rare-Earth Metal Suboxide Superconductors with [La18O5] Cluster Units

Herein we report two reduced rare-earth metal-based superconductors, La26Ge19M5O5 (M = Ag, Cu), that feature an unprecedented [La18O5] cluster composed of five oxygen-centered [La6O] octahedra condensed through shared faces and capped with [Ge4] butterfly rings. The structure, determined by single-crystal X-ray diffraction, crystallizes in a tetragonal space group (P4/nmm), with a = 15.508(2) Å and c = 11.238(2) Å. Resistivity and magnetic susceptibility measurements show onsets of superconductivity at Tc = 5.4 and 6.4 K for the Ag and Cu compounds, respectively. Applying high pressures, up to 1.3 GPa, results in increased superconducting transition temperatures (Tc = 6.8 K for Ag and 7.2 K for Cu compounds), with no sign of saturation.

First-principles calculations to investigate structural, elastic, optical, and thermoelectric properties of narrow band gap semiconducting cubic ternary fluoroperovskites barium based BaMF3 (M = Ag and Cu) compounds

Herein the first-principle modeling within the DFT framework is used to investigate the structural, optoelectronic, elastic, and thermoelectric properties of BaMF3 (M = Ag and Cu) ternary halide Perovskites compounds. The computed tolerance factors for BaAgF3 and BaCuF3 are 0.919 and 0.991 respectively, indicating that the cubic crystal phase of these selected compounds is thermodynamically and mechanically stable. It is found that both the compounds are structurally stable according to the Birch-Murnaghan fit curve for optimization. The IRelast package is used for investigating the elastic properties of both cubic compounds and the findings show that these compounds are mechanically stable, scratch-resistant, ductile, anisotropic, and resistant to plastic deformation. The Trans-Blaha modified Becke-Johnson (TB-mBJ) approximation is employed to determine electronic properties with accuracy and precision. The electronic-band structure analysis depicts a narrow band gap semiconductor nature of BaAgF3 and BaCuF3 compounds which displays indirect band gaps of 0.2 eV for BaAgF3 and 0.3 eV for BaCuF3 at the high symmetrical points from (Γ–M). Furthermore, the computations of total densities of states (TDOS) and partial densities of states (PDOS) are carried out to determine how different states contribute to the various band structures. The optical characteristics of BaAgF3 and BaCuF3 are comprehensively examined in 0–40 eV energy ranges. The selected materials possess high optical conduction and absorption coefficients at the high level of photon energies and show transparency at low incident photon energy ranges. The investigations of optical properties led us to the conclusion that BaAgF3 and BaCuF3 are suitable to use in high-frequency UV devices. The thermoelectric properties show that both materials hold high-power factors, electrical conductivity, and figures of merit (ZT), indicating that they are good thermoelectric materials. This is the first theoretical computational systematic analysis of structural, optoelectronic, elastic, and thermoelectric properties of BaMF3 (M = Ag and Cu) that will be experimentally validated to our knowledge.

UV-blue spectral downshifting role of Ag-doped TiO2 nanoparticles and Ag compound to study its anti-bacterial properties on the E. Coli bacteria

UV-blue spectral downshifting role of Ag-doped TiO2 nanoparticles and Ag compound to study its anti-bacterial properties on the E. Coli bacteria