Issam Derkaoui

• PhD
• Research at Sidi Mohamed Ben Abdellah University

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 seco...

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 (Pm3m) of STO were investigated. Our findings showed that the cubic phase (Pm3m) STO's band gaps and lattice parameters/volume are in reasonably g...

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...

In this work, we apply the first principles approach using the GGA-PBE+U approximation to study the effect of Sr doping on the structural, electronic and optical properties of ZnO. The computed results show that the optimized lattice parameters as well as the calculated band gaps of pure ZnO and Sr-doped ZnO at low and high concentrations are in go...

We have performed a systematic study resulting in detailed information on the structural, electronic and optical properties of the cubic (Pm3m) and tetragonal (P4mm) phases of PbTiO3 applying the GGA/PBE approximation with and without the Hubbard U potential correction. Through the variation in Hubbard potential values, we establish band gap predic...

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 st...

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...

The influence of Hubbard U potential on crystal structure and electronic properties of the cubic (Pm¯3m) and the two tetragonal (P4mm, P4/mmm) phases of BaTiO3 (BTO) perovskite has been investigated for the first time, using GGA-PBE approximation. Through the application of the GGA-PBE+U approximation, our results highlighted that the deviation of...

In this work, we have investigated the effect of chromium (Cr) doping on the structural, electronic and optical properties of the cubic phase of BaTiO3 using first-principles calculations. Applying the GGA + U approximation, the lattice parameters as well as the band gaps of the undoped and doped phase of BaTiO3 are in fairly good agreement with th...

The present study reports the effect of Er doping on the structural, morphological, and optical properties of ZnO nanostructures. ZnO: Er nanorods with different doping concentrations were successfully synthesized via a hydrothermal method. X-ray diffraction and Energy-dispersive X-ray spectroscopy analyses suggest the successful incorporation of E...

The proposed work focuses on the effects of growth time and annealing on the physico-chemical performance of vanadium oxides nanostructures (VO-NSs) films synthesized by a novel single reaction microwave synthesis. Thin films of VO-NSs were produced on glass substrates by varying the growth time and annealing temperature. Structural studies reveale...

We report on first-principles study of the effect of Er concentration and intrinsic defects (VO and VZn) on the electronic structure and optical properties of Er-doped ZnO using the GGA + U method. The lattice constants and band gap of ZnO calculated in this work are in agreement with experimental values. The results showed that the band gap of Er-...

Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental r...

Density functional theory-based investigation of the electronic, magnetic, and optical characteristics in pure and ytterbium (Yb) doped ZnO has been carried out by the plane-wave pseudopotential technique with generalized gradient approximation. The calculated lattice parameters and band gap of pure ZnO are in good agreement with the experimental r...

Geological Research and prospection, mining exploration, remote sensing, geochemical methods, and geophysical technologies could improve the effectiveness and productivity of mineral exploration and ore identification. The application of these kinds of technologies presents the key factor of the future mining discoveries across the world. In this p...

Vanadium dioxide (VO 2 ) have attracted tremendous interest in recent years due to their semiconductor-metal transition near room temperature. In this work, we report numerical simulation of the optical properties of VO 2 thin layers which include the index of refraction, the coefficient of extinction, the reflectance and the transmittance. In this...

Transition metal oxides nanoparticles with different morphologies have attracted a lot of attention recently owning to their distinctive geometries, and demonstrated promising electrical properties for various applications. In this paper, we discuss the pH and annealing effects on the structural and electrical properties of vanadium oxides nanopart...

Nanostructured metal oxides have attracted a lot of attention recently owning to their unique structural advantages and demonstrated promising chemical and physical properties for various applications. In this study, we report the structural and electrical properties of vanadium dioxide VO2 (R) prepared via a single reaction microwave (SRC) synthes...

Among various graphene based materials, graphene-transition metal oxide nanoparticles have recently attracted tremendous research interest owning to their unique structural advantages, and demonstrated promising chemical and physical properties for various applications. In the present study, we discuss the pH effect on the structural, optical and e...

Nanostructured metal oxides have attracted a lot of attention recently owning to their unique structural advantages, and demonstrated promising chemical and physical properties for various applications. In this study, we report the structural and optical properties of vanadium oxide nanoparticles (VO-NPs) prepared via a hydrothermal method. Our res...

We report the structural, optical and electrical properties of Graphene-Vanadium oxide nanopar-ticles (rGO/VO-NPs) nanocomposites prepared via a hydrothermal method on glass substrates. The samples have been characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (ATR-FTIR), Raman sp...