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

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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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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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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