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Recent Publications
Synthesis of low-content Mn-doped ZnO thin films: Characterizations and density functional theory studies
using the sol–gel spin coating method and to characterize their structural, optical, and magnetic properties.
Experimental techniques were complemented by Density Functional Theory calculations with Hubbard correction (DFT-LDA + U). All films exhibit a polycrystalline wurtzite hexagonal phase of ZnO. As the Mn doping
increases, all diffraction peaks are getting weaker, which leads to deterioration in the crystallinity of the samples.
Furthermore, Mn doping affects the grain size (57.44–38.20 nm), the surface morphology (rms: 45.24–30.47
nm), the transmittance (93–54 %) and the optical band gap energy (Eg: 3.27–3.18 eV). Photoluminescence
spectra reveals ultraviolet peaks (386–395 nm) along with weak green (525 nm) and strong (438 nm) and weak
(475 nm) blue peaks. DFT-LDA + U calculations exhibits an antiferromagnetic phase with slightly reduced Eg
(3.379 eV for x = 0 % and 3.267 for 3.7 %), attributed to the influence of Mn3d states near the Fermi level. This
study presents a comprehensive analysis of low-content Mn-doped ZnO thin films by combining experimental
and theoretical approaches. The findings provide valuable insights into the electronic, structural, optical, and
magnetic properties of MZO, emphasizing the critical role of Mn 3d states in altering the magnetic behavior and
adjusting Eg.
Citation
M. AMARI Rabie, (2024-12-03), "Synthesis of low-content Mn-doped ZnO thin films: Characterizations and density functional theory studies", [national] Inorganic Chemistry Communications , Elsevier
Mn doped ZnO films: A comparative structural and optical properties study
method. All films exhibited a stable hexagonal polycrystalline wurtzite phase after doping. The surface morphology was
slightly altered, with a decrease in grain size [1]. The transmittance of the films reduced, and the optical band gap energy
(Eg) showed a slight decrease as Mn doping increased [2]. Additionally, the transparency of the films diminished due to
oxygen vacancies and increased grain boundary density. The UV absorption edge shifted to longer wavelengths with higher
Mn content, further reducing the band gap energy.
Citation
M. AMARI Rabie, (2024-10-30), "Mn doped ZnO films: A comparative structural and optical properties study", [international] THE 1ST INTERNATIONAL CONFERENCE ON TECHNOLOGICAL APPLICATION OF MATERIALS (JCTAM'24) , Ferhat Abbas University Setifl - Faculty of Technology
Méthode Solution - Gélification (Sol-Gel) de préparation des matériaux
Citation
M. AMARI Rabie, (2024-06-13), "Méthode Solution - Gélification (Sol-Gel) de préparation des matériaux", [national] 1ère Journée de Formation et Portes Ouvertes , Laboratoire des Matériaux et Energies Renouvelables, Faculté des sciences,Université Mohamed Boudiaf - M’sila
Study of Structural and Optical Properties of Copper Oxide Thin Films Prepared by Sol–Gel Spin–Coating Method
onto glass substrates using spin coating. The aim was to enhance their properties for photovoltaic
applications through optimization of annealing temperature and precursor solution molar
concentration. We examined the effects of annealing temperature on the structural and optical
properties [1, 2] of the films. Notably, films treated at 450°C exhibited increased absorbance.
Subsequently, employing this optimized temperature, CuO thin films of varying molar
concentrations were deposited under the same conditions. Structural analysis via X-ray
diffraction revealed a polycrystalline nature with a monoclinic crystal structure for all samples.
Optical characterization using UV-Visible-NIR spectrophotometry indicated high absorbance in
the visible region for the films.
Citation
M. AMARI Rabie, (2024-05-06), "Study of Structural and Optical Properties of Copper Oxide Thin Films Prepared by Sol–Gel Spin–Coating Method", [national] Le 2ème colloque national de chimie (CNC2@2024) , Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila
Study of Structural and Optical Properties of MnO2 thin films by Sol-gel spin coating Method
Various protocols are available in the literature for the preparation of such films [1]. Our
approach involved using manganese acetate tetrahydrate ((CH2COO)2Mn·4H2O) and
monoethanolamine (MEA) (NH2CH2CH2OH) as precursors, with ethanol serving as the solvent.
Initially, a specific quantity of Mn acetate tetrahydrate was dissolved in ethanol, followed by the
addition of MEA in a 1:1 molar ratio with respect to Mn. The resulting solution was then stirred
for 1.5 hours at 60°C. Subsequently, the solution was deposited onto a glass substrate using spin
coating at a speed of 2000 rpm for 30 seconds, followed by calcination at 450°C. XRD analysis
confirmed the presence of the α-MnO2 phase in our sample [2]. Furthermore, investigation of the
optical properties revealed that the prepared manganese oxide films possess an indirect band gap
of 2.24 eV.
Citation
M. AMARI Rabie, (2024-05-06), "Study of Structural and Optical Properties of MnO2 thin films by Sol-gel spin coating Method", [national] Le 2ème colloque national de chimie (CNC2@2024) , Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila
Structural, morphological and optical properties of Al/Ag doped ZnO nanostructures prepared by co-precipitation method
properties, including their structure, morphology, electronic behavior, and optical characteristics.
The analysis confirmed that all nanoparticles possessed a hexagonal wurtzite crystalline
structure, with particle size being influenced by the presence of transition metals (Al, Ag). The
particles exhibited a preference for orientation along the (002) axis. The shift in peak positions
towards higher angles suggested that the TM might replace Zn ions in the ZnO lattice. The
surface morphology of the nanoparticles displayed a combination of spherical and hexagonal
shapes, and picks shift towards higher angles suggesting that the TM might replace Zn ions in
the ZnO lattice.
Citation
M. AMARI Rabie, (2024-05-06), "Structural, morphological and optical properties of Al/Ag doped ZnO nanostructures prepared by co-precipitation method", [national] Le 2ème colloque national de chimie (CNC2@2024) , Département de Chimie, Faculté des sciences,Université Mohamed Boudiaf - M’sila
A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)
optical characteristics of silver-based ternary oxides XAgO (X = Li, Na, K, and Rb). The GGA-PBEsol and TB-mBJ
functionals were employed to describe the exchange-correlation potential. The optimized lattice parameters and
atomic positions obtained from the calculations exhibit good agreement with both theoretical predictions and
experimental measurements. Various exchange-correlation functionals were employed to evaluate the electronic
properties, revealing that the newly developed Tran–Blaha modified Becke–Johnson functional yields a significant improvement in the band gap value. All XAgO compounds under consideration are categorized as semiconductor materials where the band gap value decreases as the atomic size of the X element increases. The study
also explored the total and site-projected l-decomposed densities of states. Additionally, the complex dielectric
function, refractive index, extinction coefficient, reflectivity, and loss function spectra were calculated for the
incident radiation polarized parallel to both the [100] and [001] crystalline directions. The interband transitions
that contribute effectively to the observed peaks in the imaginary part of the dielectric function were identified.
Citation
M. AMARI Rabie, (2024-03-01), "A first-principles investigation on the structural, electronic and optical characteristics of tetragonal compounds XAgO (X = Li, Na, K, Rb)", [national] Computational Condensed Matter , Elsevier
Exploring The Structural, Optical, and Photoluminescence properties of Mn1-xZnOx Thin Films Deposited by Sol-Gel Spin Coating Technique
thicknesses were synthesized using the spin coating method. The structural,
optical, and morphological properties of MZO films with different film thickness,
were systematically investigated. The crystallite structure, superficial morphology,
and optical characteristics were analyzed using X-ray diffraction (XRD), atomic
force microscopy (AFM), scanning electron microscopy (SEM), and ultraviolet–
visible spectroscopy (UV-Vis). Structural analysis confirmed that all films exhibit a
hexagonal wurtzite phase with a pronounced peak along the c-axis, and slight
variation in low thickness significantly affected the structural parameters. The
surface morphology demonstrated good uniformity, characterized by rounded
grain shapes in the plane, while surface roughness was found to be increased with
increasing film thickness. Optical analysis revealed that as the number of coatings
increased, both transmittance and band gap energy decreased, accompanied by
a redshift in the absorption edge across all samples
Citation
M. AMARI Rabie, (2024-02-13), "Exploring The Structural, Optical, and Photoluminescence properties of Mn1-xZnOx Thin Films Deposited by Sol-Gel Spin Coating Technique", [national] THE “2 ND NATIONAL CONFERENCE ON MATERIALS, ENERGY & ENVIRONMENT “ , DEPARTMENT OF INDUSTRIAL CHEMISTRY, FACULTY OF SCIENCES AND TECHNOLOGIES, UNIVERSITY MOHAMED KHIDER BISKRA
Structural, optical and photoluminescence Properties of pure ZnO and Mn-Doped ZnO Thin Films Grown by Sol-Gel Spin Coating Deposition.
From fig.2 the transparency of films was decreased in the visible region and the average transmittance of Zn1-xMnxO films with Mn doping content x=0, and 10 %, are 93 and 54% in the visible range, respectively. The Eg values of MZO films (fig.3) with Mn doping content x=0.00, and 0.01, are 3.27, and 3.18 eV, respectively.
illustrates the PL spectra of ZnO and MZO thin films (Fig.4), at the excitation wavelength of 386 nm (3.21 eV). Several emission bands, including one violet emission (defect) at 411 nm (~3.01 eV), two blue emissions at 438/475 nm (~2.83/~2.61 eV), and weak green emission at 525 nm (~2.36 eV), have been observed [3, 4].
Citation
M. AMARI Rabie, (2023-12-20), "Structural, optical and photoluminescence Properties of pure ZnO and Mn-Doped ZnO Thin Films Grown by Sol-Gel Spin Coating Deposition.", [national] The first National Conference on Matter Sciences: NCSM2023 , DJELFA, ALGERIA
Study of Structural, Electronic and Optical Properties of Ag Doped ZnO Nanoparticles by Co-precipitation Method
Citation
M. AMARI Rabie, (2023-12-20), "Study of Structural, Electronic and Optical Properties of Ag Doped ZnO Nanoparticles by Co-precipitation Method", [national] The first National Conference on Matter Sciences: NCSM2023 , DJELFA, ALGERIA
Structural and electronic properties of AgBeCl3 Perovskites: DFT based First-principles calculations
Citation
M. AMARI Rabie, (2023-12-02), "Structural and electronic properties of AgBeCl3 Perovskites: DFT based First-principles calculations", [national] THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS , BOUSAADA
Electronic and optical properties of of AgBaBr3 Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional
Citation
M. AMARI Rabie, (2023-12-02), "Electronic and optical properties of of AgBaBr3 Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional", [national] THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS , ENS-BOUSAADA
Structural and electrical properties of AgBeCl3 Perovskites: DFT based First-principles calculations
Functional Theory (DFT) is used to study the structural and electrical properties of cubic silver
based perovskite AgXCl3 (X= Be; space group pm-3m (221)). The structural investigation
reveals the stability of these compounds. The band structure and density of states indicates
the semiconducting nature of the compound.The study reveals the potential as candidates for
optoelectronic devices.
Citation
M. AMARI Rabie, (2023-12-02), "Structural and electrical properties of AgBeCl3 Perovskites: DFT based First-principles calculations", [national] THE 1ST NATIONAL CONFERENCE ON PHYSICS AND IT’S APPLICATIONS , ENS-BOUSAADA
Coprecipitation synthesis of transition metal (Al, Mn, Cu, Ag) doped zinc oxide nanopowders: characterization, photocatalytic test, and comparison study
electronic behavior, optical characteristics, vibrations, and photocatalytic abilities. The analysis confirmed that all nanoparticles possessed a hexagonal wurtzite crystalline structure, with particle size being influenced by the presence of transition
metals (Al, Ag, Cu, Mn). The particles exhibited a preference for orientation along the (002) axis. The shift in peak positions
towards higher angles suggested that the TM might replace Zn ions in the ZnO lattice. The surface structure of the nanoparticles displayed a combination of spherical and hexagonal shapes. Further analysis identified important bands related to
the stretching modes of TM-O and Zn–O bonds. The absorption properties and edges were also affected by the presence of
TM. In the degradation study, both pure ZnO and TMZO-NPs were tested for their ability to break down methylene blue
(MB) under UV light exposure for 90 min. Among the nanoparticles, Al-doped ZnO (AlZO-NPs) demonstrated the highest
degradation efficiency, achieving 97.14% removal of MB within the given exposure time. The photocatalytic process followed a pseudo-first-order kinetics, indicating a strong correlation. This suggests that AlZO-NPs hold promise as a material
for use in photocatalytic applications.
Citation
M. AMARI Rabie, (2023-11-09), "Coprecipitation synthesis of transition metal (Al, Mn, Cu, Ag) doped zinc oxide nanopowders: characterization, photocatalytic test, and comparison study", [national] Journal of the Australian Ceramic Society , Springer
Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)
elastic characteristics of XAgO ternary oxides, where X signifies Li, Na, K, and Rb.The GGA-PBE and
GGA-WCfunctionals were used to calculate the ground-state lattice parameters and atomic position
coordinates of the title materials. The calculated results were in good agreement with both
experimental measurements and theoretical predictions. This suggests that the GGA-PBE and GGAWCfunctionals
are accurate for describing the structural properties of the material under study.This
study offers computational predictions for the elastic properties of monocrystalline structures and
polycrystalline aggregates of XAgO compounds. These predictions encompass various key parameters,
including single-crystal elastic constants, Young’s modulus, bulk modulus, Lame coefficients,
Poisson’s ratio, shear modulus, and Debye temperature. Additionally, the quasi-harmonic Debye
approximation is utilized to explore the temperature-dependent behavior of bulk modulus, Debye
temperature, volume thermal expansion coefficient, and isobaric and isochoric heat capacities over an
extensive temperature range, while maintaining constant pressures. The results obtained from this
model are found to be highly successful in accurately predicting the behavior of these properties.
Citation
M. AMARI Rabie, Bouhemadou Abdelmadjid, , (2023-10-04), "Ab initio investigation of structural, elastic, and thermodynamic characteristics of tetragonal XAgO compounds (X = Li, Na, K, Rb)", [national] Physica scripta , IOPscience
Studies on photocatalytic performance applications of undoped and Al-doped ZnO nanoparticles
NPs) were synthesized via the chemical co-precipitation method. The structural,
morphological, electronic, optical, vibrational as well as the photocatalytic
properties of the elaborated TMZO-NPs, are then investigated. Hexagonal wurtzite
crystallinity of all elaborated NPs is confirmed by the phase analysis and particle
size is found to be affected by TM doping. XRD peak shows that all samples prefer
orientation along (002) axis and TM (Al) may substitute ZnO structure as the peaks
shift toward higher angles. The surface morphology of all samples exhibits mixture
of spheroid-like and hexagon-like shaped structures. FTIR analyses are carried out
to identify the important bands attributed to TM-O and Zn-O stretching vibration
modes. The absorption intensity and edge are found affected by adding TM dopant.
Degradation by pure ZnO and TMZO NPs of the methylene blue is investigated
after 90 min UV light exposure. TM dopant affects the degradation of MB dye,
where a high percentage (97.14%) being achieved after reasonable time of exposure
(90 min) under UV light for Aluminum doped ZnO nanoparticles (AlZO NPs).
Citation
M. AMARI Rabie, (2023-08-16), "Studies on photocatalytic performance applications of undoped and Al-doped ZnO nanoparticles", [international] 11th International Conference "Nanotechnologies and Nanomaterials" NANO-2023 , Bukovel, Ukraine
Electronic and optical properties of of AgXBr3 (X = Ca and Sr) Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional
the available data in the scientific literature. To calculate the electronic properties, the exchange-correlation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-projected l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function spectra were calculated. The origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures.
Citation
M. AMARI Rabie, (2023-08-16), "Electronic and optical properties of of AgXBr3 (X = Ca and Sr) Perovskites: An ab initio study with the Tran–Blaha-modified Becke–Johnson density functional", [international] NANO-2023 , Bukovel, UKRAINE
Electronic and optical properties of AgXBr3 (X=Ca and Sr) perovskites: An ab initio study with the Tran-Blaha- modified Becke- Johnson density functional
and optical properties of AgCaBr3 and AgSrBr3 Calcium-based halide perovskites.
using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method
[1] basis set as implemented in the WIEN2k code [2].Calculated structural
parameters, including the lattice constants (a), bulk modulus (B) and its pressure
derivative (B'), for the considered compounds using both the local density (LDA)
[3] and generalized gradient approximations (GGA–PBEsol) [4] are consistent with
the available data in the scientific literature. To calculate the electronic properties,
the exchange-correlation potential is treated with various functionals, and we find
that the newly developed Tran–Blaha-modified Becke–Johnson (TB-mBJ) [5–7]
functional significantly improves the band gap. Band structure, total and site-
Citation
M. AMARI Rabie, (2023-08-16), "Electronic and optical properties of AgXBr3 (X=Ca and Sr) perovskites: An ab initio study with the Tran-Blaha- modified Becke- Johnson density functional", [international] 11th International Conference "Nanotechnologies and Nanomaterials" NANO-2023 , Bukovel, Ukraine
AN AB INITIO STUDY OF THE STRUCTURAL, ELASTIC, ELECTRONIC AND OPTICAL PROPERTIES OF AgCaX3 (X = Br, and F) PEROVSKITES
Citation
M. AMARI Rabie, (2023-06-15), "AN AB INITIO STUDY OF THE STRUCTURAL, ELASTIC, ELECTRONIC AND OPTICAL PROPERTIES OF AgCaX3 (X = Br, and F) PEROVSKITES", [international] the 4Th. INTERNATIONAL MEDITERRANEAN CONGRESS , Nicosia, CUPRUS
Investigation of Ni Doping on the Structural, Luminescence, Optical and Electronic Properties of ZnO Nanopowders
Ni (3.12%) were successfully prepared by using co-precipitation method [1]. Among
TM, nickel is very significant element which has a similar ionic radius as that of Zn.
Literature studies show that Ni doping into ZnO matrix can enhance its various
properties [2, 3]. Zinc acetate dihydrate [Zn (CH3COO)2 2H2O], nickel acetate
dihydrate [Ni (CH3COO)2 2H2O] and sodium hydroxide solution [NaOH] were used
as precursors. For getting homogeneous solution, stoichiometric amount of zinc and
nickel acetate were dissolved in methanol, after stirred continuously on a magnetic
stirrer at room temperature. For raising the pH of the obtained solution to ~9, small
amount of sodium hydroxide solution [NaOH] was added drop by drop. The precursor
solution is then stirred again until the liquid solution turns into a gel. After gel
formation, the beaker was transferred on the hot plate at 500°C for 1h. The obtained
sample yield in the form of loose powder was then finely grounded by agate mortar
and pestle. The prepared samples in powder form were characterized by X-ray
diffraction spectroscopy (XRD), Scanning Electron Microscopy (SEM), Ultraviolet–
visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier transform
infrared spectroscopy (FTIR). The obtained results have been discussed and compared
with those from other sources whatever possible.
Citation
M. AMARI Rabie, (2022-08-25), "Investigation of Ni Doping on the Structural, Luminescence, Optical and Electronic Properties of ZnO Nanopowders", [international] 10th International Conference "Nanotechnologies and Nanomaterials" NANO-2022 , Lviv, Ukraine
Effect of high Ni Doping on the properties of ZnO Nanopowders
were successfully prepared by using co-precipitation method [1]. Among TM,
nickel is very significant element which has a similar ionic radius as that of Zn.
Literature studies show that Ni doping into ZnO matrix can enhance its various
properties [2, 3]. The prepared samples in powder form were characterized by
X-ray diffraction spectroscopy (XRD), Scanning Electron Microscopy (SEM),
Ultraviolet–visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier
transform infrared spectroscopy (FTIR). The obtained results have been discussed
and compared with those from other sources whatever possible.
Citation
M. AMARI Rabie, (2022), "Effect of high Ni Doping on the properties of ZnO Nanopowders", [international] 10th International Conference “Nanotechnologies and Nanomaterials” (NANO-2022) , Lviv. Ukraine
Structural, elastic and thermodynamic properties of Ag-based oxides XAgO (X = Li and Na): An ab initio study
tetragonal ternary Ag-based oxides LiAgO and NaAgO are investigated theoretically
for the first time using the plane-wave ultra-soft pseudopotential method [1] based on
the density functional theory [2,3]. The optimized lattice parameters and atomic
positions agree well with the available theoretical and experimental counterparts.
Pressure dependence of the structural parameters is also explored. Pressure
dependences of the single-crystal elastic constants Cij for LiAgO and NaAgO are
explored. The elastic wave velocities propagating along the principal crystallographic
directions are numerically estimated. The elastic anisotropy is estimated and further
illustrated by 3D-direction-dependent of the Young’s modulus. A set of some
macroscopic elastic moduli, including the bulk, Young’s and shear moduli, Poisson’s
coefficient, average elastic wave velocities and Debye temperature, were calculated
for polycrystalline LiAgO and NaAgO from the Cij via the Voigt-Reuss-Hill
approximations [4–6]. Through the quasiharmonic Debye model [7], which takes into
account the phonon effects, the temperature and pressure dependencies of the bulk
modulus, unit cell volume, volume thermal expansion coefficient, Debye temperature
and volume constant and pressure constant heat capacities of LiAgO and NaAgO are
explored systematically in the ranges of 0–20 GPa and 0–1200 K.
Citation
M. AMARI Rabie, (2022), "Structural, elastic and thermodynamic properties of Ag-based oxides XAgO (X = Li and Na): An ab initio study", [international] 10th International Conference “Nanotechnologies and Nanomaterials” (NANO-2022) , Lviv. Ukraine
Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blahamodified Becke–Johnson density functional
Citation
M. AMARI Rabie, Fares ZERARGA, Abdelmadjid BOUHEMADOU, Khadidja BOUDIAF, , (2022), "Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blahamodified Becke–Johnson density functional", [international] 1st international conference on chemical matters and environment preservation IC-CMEP’22 , Ouargla, Algeria
Electronic, structural, magnetic and optical properties of of spinel compound MgFe2O4
Citation
M. AMARI Rabie, (2022), "Electronic, structural, magnetic and optical properties of of spinel compound MgFe2O4", [international] 10th International Conference on Materials Sciences And Technology, (MatScience-2022) , khenchela, Algeria
A first principles investigation on the structural, elastic and thermodynamic properties of Ag-based oxides KAgO and RbAgO as a function of pressure
Ag-based oxides KAgO and RbAgO are investigated theoretically for the first time using the
plane-wave ultra-soft pseudopotential method based on the density functional theory. The
optimized lattice parameters and atomic positions agree well with the available theoretical and
experimental counterparts. Pressure dependence of the structural parameters is also explored.
Pressure dependences of the single-crystal elastic constants Cij for KAgO and RbAgO are
explored. The elastic wave velocities propagating along the principal crystallographic directions
are numerically estimated. The elastic anisotropy is estimated and further illustrated by 3Ddirection-dependent of the Young’s modulus. A set of some macroscopic elastic moduli,
including the bulk, Young’s and shear moduli, Poisson’s coefficient, average elastic wave
velocities and Debye temperature, were calculated for polycrystalline KAgO and RbAgO from
the Cij via the Voigt-Reuss-Hill approximations. Through the quasiharmonic Debye model,
which takes into account the phonon effects, the temperature and pressure dependencies of the
bulk modulus, unit cell volume, volume thermal expansion coefficient, Debye temperature and
volume constant and pressure constant heat capacities of KAgO and RbAgO are explored
systematically in the ranges of 0–20 GPa and 0–1200 K.
Citation
M. AMARI Rabie, (2022), "A first principles investigation on the structural, elastic and thermodynamic properties of Ag-based oxides KAgO and RbAgO as a function of pressure", [international] 1st International Conference on Renewable Materials and Energies ICRME2022 , OUARGLA-ALGERIA
Electronic structure, magnetic and optic properties of spinel compound MgFe2O4
structural, electronic, magnetic and optical properties of MgFe2O4 compound. The calculated
equilibrium structural parameters using both the local density approximation and the generalized
gradient approximation are well consistent with the available theoretical and experimental data
in the literature. Furthermore, band structure calculations demonstrate that MgFe2O4 compound
exhibits large band gaps in both spins configurations with large magnetic moment. Energetically,
Ferrite nickel favors the inverse spinel phase in which Fe and Mg cations in either octahedral or
tetrahedral sites adopt the high spin configuration. We found that energy of the normal spinel is
higher than that of the inverse spinel confirming that inverse spinel is the most stable structure of
MgFe2O4 compound. The optical behavior of MgFe2O4 compound is characterized by calculating
the real and imaginary part of the dielectric function, the absorption coefficients, the refractive
index, the optical conductivity and the energy loss. Optimizing structural, electronic, magnetic and
optical properties of this novel compound is crucial for exploring and utilizing it for modern device
applications.
Keywords:
Citation
M. AMARI Rabie, (2022), "Electronic structure, magnetic and optic properties of spinel compound MgFe2O4", [international] Materials Sciences And Technology, (MatScience-2022) , Khenchela, Algeria
Theoretical and experimental study of structural, electronic and optical properties of Al doped ZnO nanoparticles by co-precipitation method
dehydrate [Zn(CH3COO)2·2H2O] and aluminum nitrate nonahydrate(Al(NO3)39(H2O) as a
starting material and doping source. X-ray diffraction, ultraviolet-visible spectroscopy and
photoluminescence spectroscopy are employed to investigate the effect of Al doping on the
structural, electronic and optical properties of ZnO nanoparticles. The obtained results are
compared with those using first-principles calculation based on density functional theory (DFT)
with local density approximation (LDA) plus Hubbard U (DFT–LDA+U) method. This latter
represents the theoretical framework to deal with strongly correlated materials to predicted
successfully the electronic properties of such materials.
Citation
M. AMARI Rabie, (2022), "Theoretical and experimental study of structural, electronic and optical properties of Al doped ZnO nanoparticles by co-precipitation method", [international] 1st International Conference on Materials Sciences and Technology (MatScience-2022) , Khenchela, Algeria
Structural, electronic, optical and elastic properties of pure ZnO material using first-principles calculation
was applied to calculate the structural, elastic, electronic, and optical properties of
ZnO wurtzite material. The effective Hubbard U values of 5.5 eV and 8 eV were
used for Zn 3d and O 2p states, respectively. Electronic band structures and their
corresponding total and partial density of states diagram were calculated. The
optimized lattice parameters were a=b= 3,234 Å and c= 5,201 Å. The elastic
stiffness constants of ZnO crystals were estimated from the optimized structure.
The obtained band gap was found 3.38 eV. The frequency-dependent complex
dielectric function, absorption coefficient, refractive index, extinction coefficient,
reflectivity and electron energy loss function spectra were also calculated and
discussed.
Citation
M. AMARI Rabie, (2022), "Structural, electronic, optical and elastic properties of pure ZnO material using first-principles calculation", [national] The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 " , El Oued, Algeria
Structural, electronic, morphological and luminescence properties of 10% Mn-Doped ZnO Thin Films
Citation
M. AMARI Rabie, (2022), "Structural, electronic, morphological and luminescence properties of 10% Mn-Doped ZnO Thin Films", [national] The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 " , El Oued, Algeria
Structural, Optical and Morphological properties of 10.8% CuDoped ZnO Thin Films
using sol–gel spin coating technique, in order to investigate the structural,
optical and morphological properties. XRD result exhibited that the deposited
thin film has a hexagonal wurtzite structure with a preferential orientation along
the (0 0 2) c-axis orientation. The grain size, lattice constants, FWHM and strain
of the film were calculated. To characterize the electronic and optical properties,
UV-Vis spectra were used. The results indicate that the average transmittance is
80% in the visible range. The optical band gap energy was found to be 3.25 eV.
The surface morphology showed a mixer of spheroid-like and rod-like
nanoparticles (granules) randomly distributed.
Citation
M. AMARI Rabie, (2022), "Structural, Optical and Morphological properties of 10.8% CuDoped ZnO Thin Films", [national] The first National Seminar on Green Chemistry and Natural Products "NGCNP2022 " , El Oued, Algeria
Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blaha-modified Becke– Johnson density functional
ternary oxides XAgO (X= Li and Na) using the full-potential linearized augmented plane-wave (FP-LAPW+lo) method
[1] basis set as implemented in the WIEN2k code [2]. Calculated structural parameters, including the two lattice constants,
(a) and (c), three internal coordinates, yX, xAg, and xO, bulk modulus (B) and its pressure derivative (B'), for the considered
compounds using both the local density (LDA) [3] and generalized gradient approximations (GGA–PBEsol) [4] are
consistent with the available data in the scientific literature. To calculate the electronic properties, the exchangecorrelation potential is treated with various functionals, and we find that the newly developed Tran–Blaha-modified
Becke–Johnson (TB-mBJ) [5–7] functional significantly improves the band gap. Band structure, total and site-projected
l-decomposed densities of states, charge-carrier effective masses, charge transfers and charge density distribution maps
were obtained; analyzed and compared with the available theoretical data. The frequency-dependent complex dielectric
function, absorption coefficient, refractive index, extinction coefficient, reflectivity and electron energy loss function
spectra were calculated with an incident radiation polarized parallel to both [100] and [001] crystalline directions. The
origins of the peaks and structures in the optical spectra are determined in terms of the calculated energy band structures
Citation
M. AMARI Rabie, (2022), "Electronic and optical properties of Ag-based oxides XAgO (X= Li and Na): An ab initio study with the Tran–Blaha-modified Becke– Johnson density functional", [international] 1st International conference on Chemical matters and environment preservation IC-CMEP’22 , Ouargla, ALGERIA
Structural, morphological and optical properties of Cu-doped ZnO thin films prepared by Sol-Gel spin coating method
investigate the structural, optical and morphological properties. XRD result exhibited that the deposited thin film has a
hexagonal wurtzite structure with a preferential orientation along the (0 0 2) c-axis orientation. The grain size, lattice constants,
FWHM and strain of the film were calculated. To characterize the electronic and optical properties, UV-Vis spectra were used.
The results indicate that the average transmittance is 74.68% in the visible range. The optical band gap energy was found to
be 3.317 eV. The surface morphology showed a mixer of spheroid-like and rod-like nanoparticles (granules) randomly
distributed
Citation
M. AMARI Rabie, (2022), "Structural, morphological and optical properties of Cu-doped ZnO thin films prepared by Sol-Gel spin coating method", [international] 1st International conference on Chemical matters and environment preservation IC-CMEP’22 , Ouargla, ALGERIA
Studies on structural, morphological, optical, luminescence and electronic properties of Ni-doped ZnO nanopowder by coprecipitation method
by using co-precipitation method [1]. Among TM, nickel is very significant element which has a similar ionic radius as
that of Zn. Literature studies show that Ni doping into ZnO matrix can enhance its various properties [2, 3]. Zinc acetate
dihydrate [Zn (CH3COO)2 2H2O], nickel acetate dihydrate [Ni (CH3COO)2 2H2O] and sodium hydroxide solution
[NaOH] were used as precursors. For getting homogeneous solution, stoichiometric amount of zinc and nickel acetate
were dissolved in methanol, after stirred continuously on a magnetic stirrer at room temperature. For raising the pH of
the obtained solution to ~9, small amount of sodium hydroxide solution [NaOH] was added drop by drop. The precursor
solution is then stirred again until the liquid solution turns into a gel. After gel formation, the beaker was transferred on
the hot plate at 500°C for 1h. The obtained sample yield in the form of loose powder was then finely grounded by agate
mortar and pestle. The prepared samples in powder form were characterized by X-ray diffraction spectroscopy (XRD),
Scanning Electron Microscopy (SEM), Ultraviolet–visible spectroscopy (UV-Vis), Photoluminescence (PL) and Fourier
transform infrared spectroscopy (FTIR). The obtained results have been discussed and compared with those from other
sources whatever possible.
Citation
M. AMARI Rabie, (2022), "Studies on structural, morphological, optical, luminescence and electronic properties of Ni-doped ZnO nanopowder by coprecipitation method", [international] 1st International conference on Chemical matters and environment preservation IC-CMEP’22 , Ouargla, ALGERIA
A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure
optical properties from first-principles calculations by different computer codes. This is very interesting to review
in detail about CZO structures. A summary of the convergence criteria of geometry optimization for CZO
structures from the literature survey (2010–2021) is tabulated and discussed. The impact of the Hubbard-U
scheme in the exchange-correlation functional on the standard Density Functional Theory (DFT) miscalculation for CZO properties is comprehensively reviewed. The inclusion of Ud-Zn, Ud-Cu and Up-O all to gather leads
to a correct energy band gap, and exhibits a slight effect on the lattice constant. The values of Ud-Zn, Ud-Cu and
Up-O have a considerable impact on the intensity and position of the main peaks of the imaginary part. The
magnetic phase of the CZO structure is found to be influenced by both Ud,Zn and Ud,Cu. More attention is paid to
the influence of Cu doping content on CZO properties, including electronic, structural, optical and magnetic
properties. The magnetic moment mainly comes from Cu ions with little contribution from O ions. Ferromagnetic
(FM) spin ordering of Cu ions are suggested to be mediated by the holes induced in p-d hybridization. Finally,
some perspectives for future studies are discussed as well
Citation
M. AMARI Rabie, (2022), "A review on DFT + U scheme for structural, electronic, optical and magnetic properties of copper doped ZnO wurtzite structure", [national] Materials Today Communications , Elsevier
Study on quaternary diamond-like Li2CaGeO4 properties for optoelectronic applications
through the full-potential linearized augmented plane wave method within the local orbitals and ultra-soft
pseudo-potentials. Calculated structural parameters are found to be accordant with those of experiment. The
elastic anisotropy of the crystal under focus is visualized and discussed. The calculated elastic constants Cij can
permit the determination of the macroscopic mechanical parameters of the material under focus. The low-values
of bulk modulus and shear modulus indicate that the material under focus should be a soft material. The higher is
the value of the Young’s modulus, the stiffer is the material of interest. The material under study is found to be an
H→Г indirect band gap semiconductor. The main contributions are due to the Li-p and Li-s orbitals. By increasing
the temperature results in a slight decrease of the dielectric constant. The authors findings regarding the electronic and optical spectra reveal that the candidates of interest can be a promising materials in optoelectronic
devices for visible and ultraviolet domains.
Citation
M. AMARI Rabie, (2022), "Study on quaternary diamond-like Li2CaGeO4 properties for optoelectronic applications", [national] Computational Condensed Matter , Elsevier
Ni doping effect on the electronic, structural and optical properties of ZnO nanoparticles prepared by Co-precipitation route
particle size, high crystallinity, high average pore diameter and high specific surface area. However, numerous
reports show that some characteristics of the Ni-doped ZnO (NZO) NPs remain controversial such as optical
bandgap (Eg), surface morphology and defect level. In this study, pure ZnO and NZO NPs at different Ni contents
(x) were successfully prepared using the co-precipitation method. Phase analysis confirms the hexagonal wurtzite
crystallinity of the samples. XRD peak shows that the Ni may substituted ZnO structure as the peaks shift toward
higher angles with increasing x. Meanwhile, the formation of NiO secondary phases was significant at 12.50% Ni
content. Densely packed spherical shaped structures with nanoparticle agglomeration are observed at low x,
while some nanorod shaped structures appear at higher x. The stretching vibrations of the Zn–O bond are
observed in the NZO NPs. The absorption edge shifts to higher wavelengths with the increase in x. This study
provides consistent results in the phase analysis, morphology and structural parameters. The decrease in Eg
agrees with the photoluminescence measurements. The emission spectra confirm the presence of interstitial zinc
and singly ionized oxygen vacancies
Citation
M. AMARI Rabie, (2022), "Ni doping effect on the electronic, structural and optical properties of ZnO nanoparticles prepared by Co-precipitation route", [national] Optical Materials , Elsevier
Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤ x≤ 0.125)
Citation
M. AMARI Rabie, elhadj.benrezgua@univ-msila.dz, Muhamad Kamil Yaakob, Soorathep Kheawhom, Ahmad Azmin Mohamad, , (2021), "Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films (0≤ x≤ 0.125)", [national] Materials Science in Semiconductor Processing , Elsevier
Thickness effect on the properties of Mn-doped ZnO thin films synthesis by sol-gel and comparison to first-principles calculations
Citation
M. AMARI Rabie, Noureddine Selmi, Soorathep Kheawhom, Ahmad Azmin Mohamad, , (2021), "Thickness effect on the properties of Mn-doped ZnO thin films synthesis by sol-gel and comparison to first-principles calculations", [national] Ceramics International , Elsevier
Thickness Effect on the Properties of 4% Mn‐Doped ZnO Thin Films Grown by Sol‐Gel Spin Coating Deposition
Citation
M. AMARI Rabie, Noureddine Selmi, Ahmad Azmin Mohamad, , (2021), "Thickness Effect on the Properties of 4% Mn‐Doped ZnO Thin Films Grown by Sol‐Gel Spin Coating Deposition", [national] Macromolecular Symposia , Wiley Online Library
Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+ U study
Citation
M. AMARI Rabie, Ahmad Azmin Mohamad, Noureddine Selmi, , (2020), "Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+ U study", [international] Physica B: Condensed Matter , North-Holland
Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+U study
Citation
M. AMARI Rabie, (2020), "Effects of Mn doping on the structural, morphological, electronic and optical properties of ZnO thin films by sol-gel spin coating method: An experimental and DFT+U study", [national] Physica B : Condensed Matter , Elsevier
Synthesis, Structural, Morphological, Electronic, Optical and Luminescence Properties of Pure and Manganese-Doped Zinc Oxide Nanostructured Thin Films: Effect of Doping
Citation
M. AMARI Rabie, L Guerbous, Nourddine Selmi, , (2018), "Synthesis, Structural, Morphological, Electronic, Optical and Luminescence Properties of Pure and Manganese-Doped Zinc Oxide Nanostructured Thin Films: Effect of Doping", [national] Journal of Nanoelectronics and Optoelectronics , American Scientific Publishers
Effect of Mn Doping on the Structural and Optical Properties of ZnO thin Films
Citation
M. AMARI Rabie, (2018), "Effect of Mn Doping on the Structural and Optical Properties of ZnO thin Films", [international] International Conference on Materials Science (ICMS2018) , Ferhat Abbas Setif 1-Algeria
Structural, Optical and Luminescence Properties of ZnO Thin Films Prepared by Sol-Gel Spin-Coating Method: Effect of Precursor Concentration
Citation
M. AMARI Rabie, (2018), "Structural, Optical and Luminescence Properties of ZnO Thin Films Prepared by Sol-Gel Spin-Coating Method: Effect of Precursor Concentration", [national] Chinese Physics Letters , Institute of Physics Publishing
Experimental and first principles study of structural, electronic and optical properties of Zn0.875Mn0.125O thin film
Citation
M. AMARI Rabie, A. BENTABET, , (2018), "Experimental and first principles study of structural, electronic and optical properties of Zn0.875Mn0.125O thin film", [international] ICAMS 2018 – 7th International Conference on Advanced Materials and Systems , Bucharest, ROMANIA
First principles LDA+U study of structural, electronic, elastic and optical properties of Mn doped wurtzite ZnO.
successfully the electronic properties of such materials. The wurtzite ZnO system is then doped with Mn at different sites. The obtained results were discussed and compared with earlier works.
Citation
M. AMARI Rabie, A. Bentabet, , (2017), "First principles LDA+U study of structural, electronic, elastic and optical properties of Mn doped wurtzite ZnO.", [international] Nanotechnology and nanomaterials» (NANO-2017) , Ukraine - Chernivtsi