Journal of Inorganic and Organometallic Polymers and Materials最新文献

Within the framework of density function theory (DFT), the structural, electronic, optical, and mechanical properties of cubic perovskites TlXBr₃ (X = Cu, Ag) are investigated using WIEN2K code. The optimized equilibrium lattice parameters of the studied compounds are calculated and found to be 5.10 Å and 5.42 Å for TlCuBr₃ and TlAgBr₃, respectively. Formation energy is calculated to study the thermodynamic stability. To conform the dynamic stability, we also calculated the phonon dispersion curve. The phonon calculation indicates that both materials are dynamically stable. The calculations of elastic properties indicates that TlCuBr₃ and TlAgBr₃ compounds exhibit ductile nature, with anisotropic behaviors. Moreover, compounds demonstrate resistance to plastic deformation, attributes to their high G. The examination of electronic band structures and density of states (DOS) indicates that both materials have metallic nature. Moreover, the optical properties are calculated in the energy range of 0–20 eV to explore the potential of the studied materials for optoelectronic applications. The static refractive index values are found to be approximately 2.2 and 3.57 for TlCuBr₃ and TlAgBr₃ compounds respectively. It was observed that n(ω), and α(ω) exhibit analogous characteristics to ε₁ (ω), ε₂ (ω) and σ (ω), respectively. These results provide understanding regarding the structural stability, mechanical behavior, electrical nature, and optical response of TlXBr₃ (X = Cu, Ag) compounds, enhancing our knowledge of their unique features.

This study elucidates the synthesis of polyaniline/nickel ferrite (PANI/NF) hybrid nanocomposites (NCs) via in-situ chemical oxidative polymerization, incorporating nickel ferrite (NF) at different weight fractions (5%, 10%, and 20%) into the PANI matrix. Extensive characterizations of the structural, optical, morphological, dielectric, and magnetic properties of the PANI/NF composites were conducted. X-ray diffraction (XRD) analysis verified the homogeneous dispersion of NF nanoparticles within the PANI matrix. Fourier-transform infrared (FTIR) spectroscopy identified potential interactions between the PANI macromolecules and NF nanoparticles. Ultraviolet-visible (UV-Vis) optical absorption spectroscopy revealed a decrease in both direct and indirect optical band gaps of the PANI/NF composites with increasing NF content. Scanning electron microscopy (SEM) coupled with energy-dispersive X-ray spectroscopy (EDX), along with Field Emission Scanning Electron Microscopy (FESEM), confirmed the effective incorporation of NF into the PANI matrix. Dielectric measurements were performed to assess the real (K’) and imaginary (K’’) components of dielectric permittivity, dielectric loss tangent (tan δ), and AC conductivity (σ_ac) as functions of frequency and composition. Nyquist plots of the samples exhibited a depressed semi-circle, indicating a non-Debye capacitive nature. The AC conductivity of PANI and its composites increases with frequency, following Jonscher’s universal power law. The improved conductivity of PANI with the addition of NF correlates with a decrease in the band gap. Magnetic characterization, through magnetization curves, compared pure PANI with PANI/NF composites, demonstrating the potential for tuning the magnetic properties of PANI by controlled NF integration during polymerization. The results suggest significant interfacial interactions between the polymer matrix and NF nanoparticles within the NCs, leading to modified dielectric and magnetic properties. The ability to precisely engineer the properties of the NCs through varying proportions of PANI and NF nanoparticles highlights the innovative potential of these materials in advanced technological applications. This study markedly advances the field of conducting polymer-ferrite composites, providing a foundation for novel applications in diverse technological domains.

Films of PVP-Si₃N₄-TiN new nanostructures have been fabricated to use in different promising nanoelectronics and energy storage fields. The absorbance and transmittance spectra for PVP-Si₃N₄-TiN nanostructures’ were recorded at wavelength ranged (340 nm to 840 nm). The results showed the increase of concentration from 12.5 g/L to 37.5 g/L causes to increase in the absorption about 63.8% at λ = 380 nm but the transmission reduced. This behaviour lead to make the PVP-Si₃N₄-TiN nanostructures are suitable for various renewable fields. The energy gap of PVP-Si₃N₄-TiN nanostructures reduced from 3.1 eV to 2.4 eV when the concentration increased from 12.5 g/L to 37.5 g/L. The other optical factors were increased with rising concentration. The results of energy storage application indicated that the melting time decreased about 65.25% with an increase in concentration from 12.5 g/L to 37.5 g/L which make them appropriate for energy storage and nanoelectronics fields.

Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. This paper investigates the properties of cubic halides AMgI₃ (A = Li/Na) compounds focusing on their optoelectronic and thermoelectric characteristics using the FP-LAPW method and semi-classical Boltzmann transport theory. The structural (− 43130.389030 Ry, − 43440.262047 Ry) and mechanical stability were confirmed by assessing the tolerance factor (0.81, 0.87) and formation energy (− 326.60, − 76.38), and by evaluating the elastic constants, respectively. The calculated value of Poisson ratio and Pugh ratio greater than their cutoff limit (2.29 and 2.18) reveal that our examined materials are ductile in nature. To examine the optoelectronic and transport properties the Trans-Bhala modified Becke Johnson potential (TB–mBJ) is employed. Using the TB–mBJ exchange – correlation potential function, the calculated indirect band gap values for LiMgI₃ and NaMgI₃ are 2.56 and 2.71 eV, respectively. These band gaps are suitable for solar energy harvesting due to their broad optical absorption ranging from infrared to visible light. To look at how individual atoms contributed, the partial and total densities of states were calculated. To investigate the possible application in renewable energy devices, we lastly compute the thermo-electric parameters, such as thermal (κ/τ) and electricity (σ/τ) conductivity, the Seebeck coefficient (S), energy factor (PF), and figure of merit (zT), which were analysed by BoltzTraP code within a range of temperatures (300 K–600 K) and chemical potentials.

Ge₁₅Se₇₅Zn₁₀ thin films (TFs) with varying thicknesses were deposited onto glass substrates via vacuum evaporation. These TFs were subjected to comprehensive characterization through X-ray diffraction (XRD), Scanning Electron Microscopy (SEM), and optical spectroscopy. XRD analysis of the deposited Ge₁₅Se₇₅Zn₁₀ thin films at different thicknesses indicated that the 250 nm film exhibited an amorphous structure, while the 350 and 450 nm films exhibited crystalline phases, predominantly composed of GeSe and ZnSe. The crystalline sizes of these phases increased with film thickness, reaching 25 nm and 49 nm for ZnSe and GeSe, respectively, in the 450 nm film. SEM imaging revealed fine particles dispersed within an amorphous matrix in the 250 nm film, while erratic particle sizes and shapes were observed in the 350 nm film, with a more uniform distribution in thicker films. These SEM results provided complementary insights to the X-ray analysis. Optical properties were investigated by measuring transmittance T(λ) and reflectance R(λ). The optical band gap (E_g) decreased with increasing film thickness, measuring 2.913 eV, 2.780 eV, and 2.83 eV for the 250 nm, 350 nm, and 450 nm films, respectively. Additionally, Urbach energy (E_U), dielectric constant of high frequency (ε_L), and charge carrier concentration increased with film thickness, while the energy of the single oscillator (E_o) and dispersive energy (E_d) decreased with increasing TFs thickness. These research findings offer valuable insights into the structural, morphological, and optical characteristics of Ge₁₅Se₇₅Zn₁₀ TFs, showcasing potential applications in optoelectronic devices and thin film technology. A systematic exploration of these thin films not only advances materials science and technology but also opens avenues for future research and development across diverse fields.

In this study, we present a comprehensive exploration of the intrinsic properties of SrFe₄X₁₂ (where X = Ge, P) filled skutterudite using density functional theory (DFT) simulations within the Wien2k framework. Our investigation encompasses structural, mechanical, electronic, magnetic, thermal, and transport properties, providing a holistic understanding of these materials. First, we rigorously evaluate the structural stability of SrFe₄X₁₂ through ground-state energy calculations obtained from structural optimizations. Our results indicate a preference for a stable ferromagnetic phase over competing non-magnetic phases. Moving to electronic properties, we employ a combination of computational schemes, including Generalized Gradient Approximation (GGA) and Trans-Bhalla modified Becke Johnson (TB-mBJ), revealing intriguing metallic behaviour. Specifically, spin-up channels exhibit metallic behaviour while spin-down channels display, metallic behaviour. Furthermore, spin-polarized band structures unveil a net magnetism of 8.53 µB & 5.83 µB, highlighting the potential for spintronics applications. Mechanical stability, crucial for practical applications, is characterized by ductility, indicating the compounds’ ability to deform without fracturing under stress. Finally, we investigate transport and thermal properties, offering insights into the materials’ conductivity and heat dissipation characteristics. Overall, our study provides a comprehensive understanding of the multifaceted properties of SrFe₄X₁₂-filled Skutterudite, paving the way for their potential applications in various fields.

The photophysical properties of the donor N,N-diethylamino (-NEt₂) and acceptor nitro (-NO₂) group substituted salicylideneaniline derivative (E)-5-(diethylamino)-2-(4-nitrophenyl)methylphenol (DSAN), were investigated using steady-state and time-resolved fluorescence spectroscopy. Different solvents showed intramolecular charge transfer (ICT) and excited-state intramolecular proton transfer (ESIPT) states. The pH effect on DSAN revealed enol, ICT, ESIPT states, and anionic forms. Solute–solvent interactions, like hydrogen bonding, influenced longer wavelength emissions in high-polarity solvents, indicating the ICT state. DFT studies optimized the DSAN molecule in various solvents, and electrostatic potential analysis identified electrophilic and nucleophilic areas and the HOMO–LUMO band energy gap was around 3.0 eV. Also the molecular docking studies showed DSAN's hydrophobic and hydrogen bond interactions with thymidylate synthase (TS). Biological studies indicated DSAN has minimal antioxidant and antimicrobial activity.

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In recent years, inorganic perovskite solar cells have attracted increasing interest in the field of photovoltaics. This study focused on the optimization of these cells using CsPbCl₃ as the absorber material through extensive simulations using SCAPS-1D software. In addition, first-principles calculations were performed using density functional theory (DFT) to explore the properties of CsPbCl₃, such as its structure, energy band, total and partial density of states, and their optical properties. Different ETL layers, such as C₆₀, ZnSe, PCBM, SnO₂ and WS₂, and an inorganic HTL composed of zinc-doped Cu₂O (7%), were evaluated. The results showed that using SnO₂ as the ETL yielded the best performance. The study also examined the impact of various critical parameters, such as the thickness and defect density of the absorber layer, donor doping density in this layer, series and shunt resistances, metal work function, and operating temperatures, on the overall cell performance. The optimum device configuration, FTO/SnO₂/CsPbCl₃/Cu₂O: Zn(7%)/Au, showed a PCE of 24.23%, FF of 88.45%, V_OC of 1.567 V, and J_SC of 17.48 mA/cm². The results underline the crucial importance of CsPbCl₃ for optical applications, particularly in solar energy conversion, highlighting the considerable potential of this material.

Graphical Abstract

Half metallic ferromagnetism has gained immense importance due to its advanced applications in spintronic. This article comprehensively elaborates on the magnetic and thermoelectric characteristics of the spinels MgCo₂(S/Se)₄ by the DFT approach. The optimized energies in ferromagnetic (FM) and antiferromagnetic (AFM) states confirm the stability of FM states, which is further elucidated thermodynamically by formation energy. The Heisenberg model is engaged to report the Curie temperature (Tc). The band structures and DOS are resolved to confirm half-metallic ferromagnetism and spin polarization. Furthermore, the exchange energies, crystal field energy, and exchange constants are computed to address the nature of ferromagnetism. The shifting of a magnetic moment from Co to nonmagnetic sites shows that the exchange of electrons is responsible for ferromagnetism. Moreover, the transport characteristics of the studied spinel are addressed by the Seebeck coefficient, electrical conductivity, power factor, and thermal conductivity in the temperature range from 0 to 800 K.