This contribution evaluates the influence of Cr doping on the ground state properties of SrTiO3 Perovskite using GGA-PBE approximation. Results of the simulated model infer agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ doping levels in SrTiO3 has been investigated. Structural parameters infer that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Substituting Ti site by Cr3+ results the energy gap in being eliminated revealing a new electrical case of conducting material for the system. Furthermore, it has been noticed that Cr doping either at Sr or Ti positions could effectiv

III-V zinc-blende AlP, AlAs semiconductors and their alloy Aluminum Arsenide phosphide Al AsxP1-x ternary nanocrystals have been investigated using Ab- initio density functional theory (Ab-initio-DFT) at the generalized-gradient approximation (GGA) level with STO-3G basis set coupled with large unit cell method (LUC). The dimension of crystal is found around (1.56 – 2.24) nm at a function of increasing the sizes (8, 16, 54, 64) with different concentration of arsenide (x=0, 0.25, 0.5, 0.75 and 1) respectively. Gaussian 03 code program has been used throughout this study to calculate some of the physical properties such as the electronic properties energy gap, lattice constant, valence and conduction band as well as density of state. Re

The influence of Cr3+ doping on the ground state properties of SrTiO3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the band ga

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

      Spray pyrolysis technique was subjected to synthesized (SnO₂)_1-x (TiO₂: CuO) _x Thin films on different substrates like glass and single crystal silicon using. The structure of the deposited films was studied using x-ray diffraction. A more pronounced diffraction peaks of SnO₂ while no peaks of (CuO , TiO₂ ) phase appear in the X-ray profiles by increasing of the content of (TiO₂ , CuO) in the sprayed films. Mixing concentration (TiO₂ , CuO) influences on the size of the crystallites of the SnO₂ films ,the size of crystallites of the spray paralyzed oxide films change in regular manner by increasing of (TiO

In this research ,Undoped Nio and 1%Li doped Nio thin films were deposited utilizing chemical spray pyrolysis on the glass substrates heated (450C). The effects of non-thermal plasma on the structural and optical properties were studied. XRD measurement shows that Nio and Nio:1%Li films were found to be polycrystalline and have cubic structure with a preferred orientation (111). Decreased crystal size after exposure especially at (7) sec. AFM data indicate that the surface roughness average and (RMS) values of the prepared doped films are increasing after exposure to plasma, the transmittance increases after doped samples exposure to plasma, it was found that the energy gap value decreased when doped samples exposure to plasma, also, thickn

The photo-electrochemical etching (PECE) method has been utilized to create pSi samples on n-type silicon wafers (Si). Using the etching time 12 and 22 min while maintaining the other parameters 10 mA/cm² current density and HF acid at 75% concentration.. The capacitance and resistance variation were studied as the temperature increased and decreased for prepared samples at frequencies 10 and 20 kHz. Using scanning electron microscopy (SEM), the bore width, depth, and porosity % were validated. The formation of porous silicon was confirmed by x-ray diffraction (XRD) patterns, the crystal size was decreased, and photoluminescence (PL) spectra revealed that the emission peaks were centered at 2q of 28.5619° and 28.7644° for et

Diamond-like carbon (DLC) homogeneous thin films were deposited from cyclohexane (Ccyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (Ccyclohexane (C cyclohexane (Ccyclohexane (C 6H12 ) liquid by using a plasma jet system which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with alternating high voltage 7.5 which operates with alternating high voltage 7.5which operates with al

Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2