Accurate density functional theory prediction of low-dimensional yttrium nitride: From 2D hexagonal and square monolayers to 1D zizag single walled nanotubes.

Through this contribution, we aim to highlight the structural stability of low dimensional YN structures ranging from the 3D bulk to the 2D square and hexagonal monolayers and their corresponding 1D zigzag single walled nanotubes. For all arrangements, geometry optimization is achieved at the DFT/B3LYP level of theory using a Gaussian basis set. Then, the coupled perturbed Kohn-Sham and Hartree-Fock (CPKS/HF) computational approach is used to simulate Raman and IR spectrum.

Methylammonium lead triiodide perovskite-based solar cells efficiency: Insight from experimental and simulation.

This work deals with the growth investigation of the methylammonium lead triiodide (MAPbI) thin films prepared by the spin coating technique. Firstly, MAPbI films were studied by X-ray diffraction (XRD) and scanning electron microscopy (SEM) and UV-Visible spectroscopy as well as photoluminescence techniques are used to calculate the band gap energy. Indeed, the high-quality MAPbI perovskite films were obtained by using Chlorobenzene as an antisolvent with good crystallinity, large grain sizes, and higher absorption compared to MAPbI treated by toluene.

Enhanced photocatalytic activity against crystal violet dye of Co and In doped ZnO thin films grown on PEI flexible substrate under UV and sunlight irradiations.

This work is focused on the photocatalytic activities of undoped ZnO, Co (1%) doped ZnO (CZO) and In (1%) doped ZnO (IZO) thin films grown on flexible PEI (Polyetherimide) substrate by spray pyrolysis. The photodegradation of crystal violet dye was investigated under UV and sunlight irradiations. Doping and excitation energy effects on photocatalytic efficiencies are discussed.

Temperature dependence of Raman spectra and first principles study of NiMnO magnetic spinel oxide thin films. Application in efficient photocatalytic removal of RhB and MB dyes.

Magnetic spinel oxide NiMnO thin films were grown on glass substrates using the spray pyrolysis deposition technique at 350 °C. First, structural optimization, electronic structure and vibrational properties were obtained for NiMnO by density functional theory (DFT) with an all electron basis set and the hybrid functional B3LYP implemented in the CRYSTAL14 code. Our DFT results show good agreement with previous experimental and theoretical data.

Nanostructured Fe,Co-Codoped MoO₃ Thin Films.

Molybdenum oxide (MoO₃) and Fe,Co-codoped MoO₃ thin films obtained by spray pyrolysis have been in-depth investigated to understand the effect of Co and Fe codoping on MoO₃ thin films. The effect of Fe and Co on the structural, morphological and optical properties of MoO₃ thin films have been studied using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and energy-dispersive X-ray analysis (EDAX), optical and photoluminescence (PL) spectroscopy, and electropyroelectric methods. The XRD patterns demonstrated the formation of orthorhombic α-MoO₃ by spray pyrolysis.