In the present work, an essential advance in the preparation of novel nanocomposites based on functionalized V₂O₅ nanostructures with reduced graphene oxide by hydrothermal method, which has great potential for use in photocatalytic processes related to environmental remediation. XRD analysis confirmed V₂O₅ in an orthorhombic structure. SEM images showed transparent RGO layers well anchored onto the surface of the V₂O₅ with a homogeneous distribution. Raman spectroscopy further explained the hybridization and interaction between the components. The photocatalytic activity of Rhodamine-B in aqueous solutions has been studied upon irradiation with visible light. A high RhB degradation was obtained using the V₂O₅/RGO photocatalyst (82 %), compared to the degradation obtained with only V₂O₅ (60 %). First-principles Density Functional Theory (DFT) simulations reveal a strong interaction between V₂O₅ molecules and graphene surfaces, with an adsorption energy of −1.673 eV and a significant charge transfer of 0.367 e− to RGO. This interaction modifies the electronic structure, creating semi-metallic behavior near the Fermi level and enhancing catalytic activity through improved charge carrier dynamics and active sites for photocatalytic applications.

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In this study, we developed a ternary nanocomposite using graphene oxide (GO), multiwalled carbon nanotubes (MWCNTs), and tungsten trioxide (WO₃), nanostructures, synthesized via a straightforward chemical process with ultrasound assistance. The initial composition was GO/MWCNT, later combined with WO₃ to form the GO/MWCNT: WO₃ (25/25:50) structure. Characterization was performed using X-ray diffraction, which revealed the multiphase nature of the WO₃ nanostructures. Scanning Electron Microscopy showed the one-dimensional CNTs interwoven with graphene oxide sheets decorated with densely populated WO₃ nanopetals. Fourier transform infrared and Raman spectroscopy confirmed the chemical composition of the system. The photocatalytic degradation of Rhodamine-B in water under visible light irradiation was significantly enhanced using the GO/MWCNT: WO₃ nanocomposite, achieving an 85 % degradation rate compared to only 10 % by GO alone, highlighting its potential for environmental remediation.

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In this work, a ZnO nanowires/graphene nanohybrid was synthesized by a three steps approach. Copper substrates were covered with graphene by chemical vapor deposition, further ZnO nanowires were electrochemically deposited on the as grown graphene on copper and finally a transfer process was employed for moving the heterostructure onto a different substrate. A comprehensive structural analysis which included scanning electron microscopy, X-ray diffraction and Raman measurements revealed that the ZnO nanowires crystallize in wurtzite structure perpendicular to graphene, the process leading to the formation of a nanohybrid heterostructure. The band gap energy of the ZnO nanowires deposited on graphene was estimated to be 3.11 eV, as calculated from the reflectance spectrum analysis. The GGA-PBE+U within Grimme (DFT-D) approach was used to provide an accurate description of the interface structure in terms of electronic and optical properties, confirming that the decrease in the band gap energy of ZnO nanowires is caused by the interaction with the graphene surface. The findings of this study could serve as an experimental and theoretical reference for upcoming studies on ZnO NWs/Graphene nanohybrid-based optoelectronic applications.

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By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the effects of the Hubbard U correction on the crystal structure, electronic properties, and chemical bands of the cubic phase (Pm3̲m) of STO were investigated. Our findings showed that the cubic phase (Pm3̲m) STO’s band gaps and lattice parameters/volume are in reasonably good accordance with the experimental data, supporting the accuracy of our model. By applying the DFT + U method, we were able to obtain band gaps that were in reasonably good agreement with the most widely used experimental band gaps of the cubic (Pm3̲m) phase of STO, which are 3.20 eV, 3.24 eV, and 3.25 eV. This proves that the Hubbard U correction can overcome the underestimation of the band gaps induced by both GGA/PBE and LDA/CA-PZ approximations. On the other hand, the Sr-O and Ti-O bindings appear predominantly ionic and covalent, respectively, based on the effective valence charges, electron density distribution, and partial density of states analyses. In an attempt to enhance the performance of STO for new applications, these results might also be utilized as theoretical guidance, benefitting from our precise predicted values of the gap energies of the cubic phase (Pm3̲m).@en

By means of the B3LYP and B3PW hybrid exchange-correlation functionals, as it is included in the CRYSTAL computer code, we performed ab initio computations for BaSnO3 and BaZrO3 perovskite (001) surfaces. For BaSnO3 and BaZrO3 perovskite (001) surfaces, with a few exceptions, all atoms of the upper surface layer relax inwards, all atoms of the second surface layer relax outwards, and all third layer atoms, again, relax inwards. The relaxation of BaSnO3 and BaZrO3 (001) surface metal atoms for upper two surface layers, for both BaO and BO2-terminations, as a rule, are considerably larger than the relaxation of relevant oxygen atoms. The BaO (1.30 eV) and ZrO2-terminated (1.31 eV) BaZrO3 (001) surface energies are almost equal. The BaZrO3 perovskite BaO (4.82 eV) and ZrO2-terminated (4.48 eV) (001) surface Г-Г band gaps are reduced regarding the respective bulk Г-Г band gap value (4.93 eV). The B–O chemical bond populations in BaSnO3 and BaZrO3 perovskite bulk always are smaller than near their SnO2 and ZrO2-terminated (001) surfaces, respectively.@en

Ultrathin MoO₃ semiconductor nanostructures have garnered significant interest as a promising nanomaterial for transparent nano- and optoelectronics, owing to their exceptional reactivity. Due to the shortage of knowledge about the electronic and optoelectronic properties of MoO₃/n-Si via an ALD system of few nanometers, we utilized the preparation of an ultrathin MoO₃ film at temperatures of 100, 150, 200, and 250 °C. The effect of the depositing temperatures on using bis(tbutylimido)bis(dimethylamino)molybdenum (VI) as a molybdenum source for highly stable UV photodetectors were reported. The ON–OFF and the photodetector dynamic behaviors of these samples under different applied voltages of 0, 0.5, 1, 2, 3, 4, and 5 V were collected. This study shows that the ultrasmooth and homogenous films of less than a 0.30 nm roughness deposited at 200 °C were used efficiently for high-performance UV photodetector behaviors with a high sheet carrier concentration of 7.6 × 10¹⁰ cm⁻² and external quantum efficiency of 1.72 × 10¹¹. The electronic parameters were analyzed based on thermionic emission theory, where Cheung and Nord’s methods were utilized to determine the photodetector electronic parameters, such as the ideality factor (n), barrier height (Φ₀), and series resistance (R_s). The n-factor values were higher in the low voltage region of the I–V diagram, potentially due to series resistance causing a voltage drop across the interfacial thin film and charge accumulation at the interface states between the MoO₃ and Si surfaces.

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This study focused on investigating the optoelectronic properties of molybdenum trioxide (α-MoO₃) thin films using the atomic layer deposition (ALD) technique through different cycle numbers and theoretical investigation. Initial band gap calculations using standard DFT with GGA-PBE resulted in a value of 1.19 eV, which deviated significantly from experimental measurements. The GGA + U method with Hubbard U corrections was applied for the first time to improve the accuracy. This refinement led to a more precise band gap value of 3.09 eV, closely matching previously reported experimental data. The electronic parameters of the α-MoO₃ photodetector, such as ideality factor (n), barrier height (Φ₀), and series resistance (R_s), were analyzed using the thermionic emission theory and confirmed by Cheung and Nord's methods. The results demonstrated that the sample deposited with 100 pulses exhibited higher photodetector performance under UV illumination, despite having a lower R_s.

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Self-powered UV sensing has enormous potential in military and civilian applications. However, achieving high responsivity and fast response/recovery time presents significant challenges. Self-powered photodetectors (PDs) have several advantages over traditional PDs, including higher sensitivity, lower power consumption, and simpler design. This study introduces a breakthrough self-powered PD that uses a Schottky junction of 2D α-MoO₃/iridium (Ir)/Si ultrathin film to detect 365 nm light at 0 V bias through using atomic layer deposition (ALD) and sputtering systems. The PD response is enhanced by plasmonic Ir-induced hot carriers, enabling detection in a mere 0.1 ms. Incorporating a 4 nm Ir layer boosts the responsivity from 0 to 34 A W⁻¹, and the external quantum efficiency is elevated from 0 to 7E11 under 365 nm light illumination. It also has a high I_ON/I_OFF ratio of 11.22E4 at 0 V. These results make the MoO₃/4 nm Ir/Si structure an interesting option for self-powered PDs with high efficiency, and the use of a simple ALD system for large-scale fabrication of 2D α-MoO₃ on hot carrier Ir plasmonic layer. The findings of this research hold tremendous promise in the field of UV sensing and can lead to exciting developments in military and civilian technology.

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We present a breakthrough in the development of novel nanocomposites based on reduced graphene oxide (RGO)-functionalized zinc oxide (ZnO) nanorods that hold exceptional promise for their use in white light emitting diodes (LEDs) and reliable UV photodetection. The nanorods had a pristine hexagonal wurtzite structure, as confirmed by XRD analysis. SEM images revealed sandwich-like nanocomposites with ZnO nanorods coated in reduced graphene oxide and embedded between two layers of RGO. The study also confirmed the hybridization and interactions between the layers using Raman measurements. The resulting nanocomposites displayed a lower band gap energy than ZnO and exhibited unique photoluminescence spectra with a white PL light. The photodetector based on RGO/ZnO/RGO sandwich structures demonstrated exceptional photoresponse, with higher photocurrent under UV illumination, making it highly promising for a wide range of optoelectronic applications. Overall, this study offers a novel and powerful approach to create nanocomposite structures with enhanced optical characteristics.

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