Journal Articles

Permanent URI for this collection

http://172.16.30.20:4000/handle/123456789/4325

Browse

Now showing 1 - 20 of 34

Open Access
Ab initio full-potential study of the fundamental properties of chalcopyrite semiconductors XPN2 (X=H, Cu)
(Université de M'sila, 2019-03) Torkia, Ghellab; Baaziz, H; Zolikha, Charifi; K, Bouferrache; Saeed, M A; Telfah, A
This article reports the electronic, optical and structural properties of XPN2 (X=H, Cu) chalcopyrite semiconductors by implying the density functional theory (DFT) with full potential linearized augmented plane wave plus local orbitals (APW+lo) method. The calculated electronic and structural parameters such as energy band gap, anion displacement, tetragonal ratio and lattice parameters have shown good agreement with the previous experimental and theoretical results. The optical properties are described by calculating the absorption coefficients, dielectric function along with real and imaginary part of the dielectric function. Voigt-Reuss-Hill approximations are used to calculate the set of macroscopic elastic moduli including average elastic wave velocity, Young, shear and bulk moduli, Debye temperature and Poisson’s coefficient for chalcopyrite CuPN2 andHPN2. Finally, the semi-classical Bolzmann theory is applied with BolzTrap code to compute the transport properties such as thermal electrical conductivity, figure of merit and Seebeck coefficient for these materials.
Open Access
CuInTe2 thin films synthesis using one-step electrodeposition process: structural, optical, and electrical characterization
(Université de M'sila, 2018) Meglali, Omar
Polycrystalline CuInTe2 (CIT) films were grown onto ITO substrate by one-step electrodeposition technique using acidic aqueous solutions. In this study, the influence of the deposition time on CIT films properties was examined using six techniques, the X-ray diffraction, the scanning electron microscopy, the energy dispersive X-ray analysis, the optical transmittance, the Raman spectroscopy and the electrical properties measurements. The thickness of CuInTe2 films increases as the deposition time increases. The X-ray diffraction investigation of the films deposited during 5 and 10 min shows up only a tetragonal CuInTe2 chalcopyrite structure, with a preferred orientation along [112] direction. However, the films deposited during 15 and 20 min exhibits the CuInTe2 chalcopyrite structure as a main phase with In4Te3 as additional secondary phase. We have noticed a change in the preferred orientation axis of the prepared films as function of deposition time. The films show the direct allowed band gap and their energy band gap decreased from 1.06 to 0.99 eV as the deposition time increased from 5 to 20 min. Hall effect measurements show that the deposition time changes the conductivity type and films carrier concentration. The electrical conductivity is affected by the variation in the carrier mobility rather than by their concentration. The observed Raman modes in the films match well with those reported for single crystal CuInTe2 in the literature. All Raman spectra show the A1 mode at 127 cm−1 confirming the chalcopyrite crystalline quality of these films.
Open Access
CuO nanocrystals embedded in KBr single crystal: Elaboration and Characterization
(Université de M'sila, 2017) Bouhdjer, Lazhar
More recently, there are important number of papers which have been stimulated by the optical characteristics of crystalline matrixes doped with quantum dots (QDs), nanoparticles (NPs) or nanocrystals (NCs) of semiconductors. In this context, we suggest this investigation, which highlights the doping effects of CuO (NCs) on structural and optical properties of KBr single crystal. In this approach, we expose a simple and realizable technique for embedding CuO NCs as three dimensions (3D) defects in a KBr crystalline matrix. The Czochralski method was used to obtain a KBr:CuO single crystal starting from inhomogeneous phase melt-NCs in the crystallization melting-pot. However, the nano-regime of guest material creates a difficult challenge, because there is a possibility of fusing of the CuO NCs during the crystal growth process. Nevertheless, the whole structural results prove that the NCs inside KBr:CuO single crystal have monoclinic phase with nano-regime size. In addition, these results appear that the CuO NCs have two orientations preferred inside KBr host and demonstrate that the chemical bond Cu-O of CuO monoclinic phase steel exists. Relative to the optical properties, the UV–Visible absorption spectroscopy exhibits that the NCs inside KBr:CuO sample have a nano-regime size, where the band gap shifts toward the higher energies. Furthermore, photoluminescence (PL) of KBr:CuO single crystal appears an important intensity in the visible range, this property makes this sample as a good candidate to integrate them in the optical devices which are working in the visible range.
Open Access
A DFT-based model to the interpretation of DC conductivity in transition metals doped zinc phosphate glass
(Université de M'sila, 2023) C Maghni; M Kharroubi
Ternary zinc–sodium–phosphate glasses doped with transition metal of the composition Na2MxZn1-x P2O7(x = 0, 1, 2 and 5 mol %) (where M = Ni, Cu and Co) were prepared by the traditional quenching method. The ac conductivity measurements at different temperatures for the prepared glasses have been investigated, and the activation energy for dc conduction has been determined in each transition metal doped sample. The results showed that the evolution of the activation energy of the conductivity depends on the nature of the dopant ions. A model based on formal density functional theory concept in which the electrical charge exchanged between the transition-metal cations and the surrounding material surface is proposed. The outcome is a ‘‘simplified’’ formula which allows us to explain the evolution of the ionic dc conductivity activation energy as a function of the doped ion in interaction with the cation and the surface
Open Access
The effect of Al and In concentrations on the properties of electrodeposited Cu(In,Al)Se2 using two electrode system without the addition of complexing agents
(Université de M'sila, 2017) Meglalia, Omar
Chalcopyrite Cu(In,Al)Se2 thin films were deposited by electrodeposition process onto ITO coated glass substrates from de-ionized water solution consisting of CuCl2, InCl3, AlCl3 and SeO2 precursors. The effect of Al and In concentrations in precursor solutions on the properties of Cu(In,Al)Se2 films were investigated by varing x ratio (x = [Al]/[In + Al]) from 0 to 0.75. The structural, optical and electrical properties of films were studied, respectively, using X-ray diffraction, Raman spectroscopy, UV-visible spectrophotometer, Hall-effect and four-point probe method. The X-ray diffraction analysis proved that the film deposited at x = 0.75 present Cu(In,Al)Se2 single phase in its chalcopyrite structure and with preferred orientation along [112] direction, however the others films show the main Cu(In,Al)Se2 chalcopyrite with the formation of In2Se3 as a secondary phase. The band gap energy of the films was controlled from 1.17 to 1.65 eV by adjusting the Al and In concentrations in the precursor solutions. The Raman analysis revealed that all the films mainly consist of a chalcopyrite structure and the film deposited at x = 0.25 contain the ternary compounds CuAlSe2 as secondary phase. This last film showed n-type conduction while the rest of the films showed p-type conduction. The electrical resistivity is in the range of 0.06–1.9 cm.
Open Access
Effect of annealing temperature on structural and optical properties of copper oxide thin films deposited by sol-gel spin coating method
(Université de M'sila, 2019-12) TOUKA, Nassim
In this study, CuO thin films synthesized via simple sol-gel method, have been deposited on glass substrates by the spin coating technique and annealed at various temperatures. Samples were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM), Fourier-transform infrared (FT-IR) and Raman spectroscopy, and UV-visible spectroscopy. The structural characterization by XRD reveals that the as prepared films were tenorite phase and have a high level of purity and crystallinity. The crystallite size of the CuO films was affected by the annealing temperature and was estimated in the range 20-31.5 nm. SEM images show a homogeneous distribution of spherical nanoparticles over the surface of the annealed films at 350 and 450 °C. Vibrational Spectroscopy revealed vibration modes specific to CuO with monolithic structure on the Raman spectra at 289 cm−1 and on FT-IR spectra around 430-580 cm−1. Electronic investigation performed by UV–Visible spectroscopy showed that the films have high absorbance in the visible region and their optical band gap increases from 2.40 to 2.66 eV (blue shift) with increasing annealing temperature from 350 to 550 °C.
Open Access
Effect of hot rolling on the corrosion behavior of AZ31 magnesium alloy
(Université de M'sila, 2018) Abdelkader Hanna; Achour Dakhouche; Kamel Tirsatine; Ali Sari; Yazid Khereddine; Djamel Bradai; Hiba Azzeddine
The aim of the present study is to investigate the effect of deformation conditions on the corrosion behavior of AZ31 (Mg-3Al-1Zn,%wt.) in 0.9% NaCl (wt.%) solution. The AZ31 alloy was hot rolled at 360 °C to 20 and 50% of thickness reduction. Electrochemical measurements were used to study the corrosion behavior of AZ31 alloy. Analysis of corrosion products after immersion test was performed using optical microscopy, X-ray diffraction and Raman spectroscopy. The mechanical properties of corroded samples were investigated using tensile test at room temperature. Results indicated that the corrosion rate was strongly affected by the hot rolling level. A lower corrosion potential and reduced polarization resistance was observed after hot rolling compared to the as received AZ31 alloy. The corrosion product was evidenced mainly as Mg(OH)2 compound exhibiting a filiform-like morphology. Apparently, the corrosion improved the room temperature ductility of AZ31 alloy.
Open Access
Effect of octahedral cation on electronic, magnetic and optic properties of CoX2O4 (X = Cr, Mn and Fe) spinel compound
(UNIVERSITE MSILA, 2022) N. Hetache; Z. Charifi; T. Ghellab; H. Baaziz; F. Soyalp
The GGA+U approximation is used to compute the magnetic, structural, and optical and electronic properties of CoX2O4 (X = Cr, Mn and Fe) spineles. For these spineles, X has an effect on their behavior.The problem of the relationship between the relative forces of the exchange effect and the crystal field effect was investigated via a comprehensive examination of the densities of electronic states in order to get a better understanding of the electronic aspect of these compounds.It is only by the introduction of electron-electron interactions between magnetic cations that it is feasible to get the correct ground state. Changing the X cations causes a complete shift in the crystalline structure, which goes from cubic normal spinel for CoFe2O4 to tetragonal normal spinel for CoMn2O4 to inverse spinel for CoCr2O4.While our spineles exhibit considerable differences in their electronic behavior, an increase in the band gap from Fe to Mn and Cr compounds has been seen in our spineles. The occupancy of sub-lattices in the inverse phase of CoFe2O4 and the presence of severe structural distortion in the CoMn2O4 compound have a major impact on magnetic exchange interactions.In order to predict the trends of magnetic exchange couplings, it is necessary to analyze structural characteristics as well as electronic structures. Because the iron states in CoFe2O4 are tightly confined, this spinel differs significantly from the X cation states in the other two spinels, as shown by our observations. The change in X cations thus enables us to validate the trend in the characteristics of CoX2O4that has been observed.Prediction of optical characteristics is achievable, and we were able to compute a variety of optical parameters using this method. We've found that the value of  1 0 lowers as the band gap increases.
Open Access
Effect of temperature and magnesia on phase transformation kinetics in stoichiometric and non-stoichiometric cordierite ceramics prepared from kaolinite precursors
(université msila, 2022) Smail Lamara; Djaida Redaoui; • Foudil Sahnoune; • Nouari Saheb
The influence of temperature and magnesia content on the formation of phases and their transformation kinetics in stoichiometric and non-stoichiometric cordierite ceramics prepared from Algerian kaolinite precursors was investigated. High-temperature X-ray diffraction was used to study the formation of phases and their transformations. Non-isothermal differential thermal analysis was used to determine kinetic parameters for the formation of l and a cordierite. Activation energies were calculated by Kissinger, Boswell, and Ozawa equations. The Augis–Bennett and Matusita equations were used to calculate the mode of crystallization (n) and dimension of growth (m) parameters, respectively. The synthesized materials showed similar phase transformations, which finally led to the formation of cordierite in stoichiometric kaolinite– magnesia mixture, and cordierite along with other phases in kaolinite–magnesia mixture containing excess magnesia. The activation energy for the formation of a cordierite was higher than that of l cordierite. Energies of formation of l and a cordierite phases in the non-stoichiometric samples were higher than those in the stoichiometric sample. The activation energy was less sensitive to the calculation method; however, it changed significantly with MgO content. Activation energies between 573 and 964 kJ mol-1 were obtained. Magnesia changed the crystallization mode and crystal growth dimension. The kinetic parameters n and m, for the formation of l or a cordierite, had values between 2 and 3.
Open Access
Elastic-frustration-driven unusual magnetoelastic properties in a switchable core-shell spin-crossover nanostructure
(Université de M'sila, 2021) Yogendra Singh; Hassane Oubouchou; Masamichi Nishino; Seiji Miyashita; Kamel Boukheddaden
Spin-crossover (SCO) solids have been studied for their fascinating properties, exhibiting first-order phase transitions and macroscopic bistabilities, accompanied by significant magnetic, structural, and optical changes. These exceptional propertiesmake these materials promising for applications as high-density information storage and optical switches. Recently, the critical progress made in chemistry allowed the design of spin-crossover nanocomposites, combining the properties of two types of spin-crossover solids having different properties, like different lattice parameters, bulk moduli, transition temperatures, ligand fields, etc. In this paper, we consider a microscopic electroelastic description of a SCO nanostructure made of a SCO active core surrounded by a SCO active shell, for which we impose an unconventional elastic frustration at the core-shell interface. The detailed examination of the thermodynamic properties of such a nanocomposite, as a function of the lattice parameter misfit between the two constituents, revealed that the frustration causes unexpected behaviors on the thermal dependence of the average bond lengths, such as the emergence of two- or three-step spin transitions, with self-organization of the spin states in the plateau regions. These results highlight the nontrivial character of the magnetoelastic properties in switchable SCO nanoparticles.
Open Access
Electro-vibrational Ising-type model for spin crossover in binuclear molecules
(Université de M'sila, 2019) A Metatla; H Latelli
spin crossover in binuclear molecule is investigated using an Ising-type model, including the intramolecular vibrations. The spin transition curve of [Fe(bt)(NCS)2]2bpym complex which presents a two-step transition plateau is well described by the above model. We show that the equilibrium low-spin/high-spin temperature Teq is independent of the vibration frequencies of the intermediate state (HS–LS or LS–HS) xLHS. In addition, a large values of LS–LS state vibration frequencies xLLS lead to an evident two-step transition plateau.
Open Access
Electronic and Optical Properties of the Spinel Oxides GeB2O4 (B = Mg, Zn and Cd): An Ab-Initio Study
(Université de M'sila, 2019) Djamel, Allali
We report ab-initio density functional theory calculations of the electronic and optical properties of the spinel oxides GeMg2O4, GeZng2O4 and GeCd2O4 using the full potential linearized augmented plane-wave method. To calculate the electronic properties, the exchange-correlation interaction was treated with various functionals. We find that the newly developed Tran–Blaha modified Becke–Johnson functional significantly improves the band gap value. All considered GeB2O4 compounds are direct band gap materials. The band gap value decreases with increasing atomic size of the B element. The decrease of the fundamental direct band gap ( – ) when one moves from GeMg2O4 to GeZn2O4 to GeCd2O4 can be attributed to the p–d mixing in the upper valence bands of GeZn2O4 and GeCd2O4. The lowest conduction band, which is mainly originated from the s and p states of the Ge and B (B = Mg, Zn, Cd) atoms, is well dispersive, similar to that of transparent conducting oxides such as ZnO. The topmost valence band, which is originated from the O-2p and B-d states, is considerably less dispersive. Optical spectra in a wide energy range from 0 to 30 eV are provided and the origin of the observed peaks and structures are assigned. We find that the zero-frequency limit of the dielectric function (0) increases with decreasing band gap value.
Open Access
Electronic structure, magnetic and optic properties of spinel compound NiFe2O4
(Université de M'sila, 2021) K Bouferrache; Z Charifi; H Baaziz; A M Alsaad; Ahmad Telfah
We report ab initio investigation of structural, electronic, magnetic and optical properties of the NiFe2O4 compound. Hubbard parameters are computed for both Ni and Fe atoms. Employing generalized gradient approximation (GGA) and GGA + U approximations and taking into consideration four possible types of atomic arrangements, we identify the most stable structural–magnetic configuration of the system. Interestingly, the inverse spinel NiFe2O4 compound is found to exhibit a ferrimagnetic structure. The ground state structural lattice parameters and the interatomic distances of spinel NiFe2O4 compound are computed. Furthermore, band structure calculations demonstrate that NiFe2O4 compound exhibits large band gaps in both spin configurations with a large magnetic moment. Energetically, ferrite nickel favors the inverse spinel phase in which Fe and Ni cations in either octahedral or tetrahedral sites adopt the high-spin configuration. We found that the energy of the normal spinel is higher than that of the inverse spinel, confirming that inverse spinel is the most stable structure of the NiFe2O4 compound. The optical behavior of the NiFe2O4 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.
Open Access
Exact analytical results for density profile in Fourier space and elastic scattering function of a rotating harmonically confined ultra-cold Fermi gas
(Université de M'sila, 2018) S.Medjedel; K.Bencheikh
In this paper, the system dealt with consisting of an ultra-cold neutral spin-polarized Fermi gas undergoing rotation (or in the so-called synthetic magnetic field) trapped by an anisotropic harmonic potential in a two and three-dimensional space at zero temperature. Using the so-called Bloch propagator as a tool, we derive exact closed-form expressions for particle density in Fourier space which are valid for an arbitrary particle number confined by a two and three-dimensional rotating anisotropic harmonic trap. Numerical illustrations and discussions are presented. The results can be easily generalized at finite temperatures. The crossover from two-dimensional to the one-dimensional regime is shown to be reflected in the shape of the density distribution in Fourier space at very fast rotating velocity (or at strong synthetic magnetic field). In addition, an exact analytical expression of the elastic scattering factor is found, a quantity of interest used to probe the spatial distribution of the quantum gases
Open Access
Experimental and theoretical studies on structural, morphological, electronic, optical and magnetic properties of Zn1-xCuxO thin films
(2021) Elhadj Benrezgua; Bahri Deghfel; Abdelhafid Mahroug; Muhamad Kamil Yaakob; Ammar Boukhari; Rabie Amari; Soorathep Kheawhom; Ahmad Azmin Mohamad
Pure and copper-doped zinc oxide thin films at different contents x (Zn1-xCuxO; 0≤x ≤ 0.125) were synthesized by sol–gel spin coating process and investigated using various techniques. All samples exhibited a polycrystalline with wurtzite hexagonal phase, which wasn't altered and getting relaxed by Cu-doping. The grain size increased and changed its growth mode from c-axis growth to lateral one and the surface morphology was strongly influenced with increasing level of Cu doping. As x increased, the transparency of films was generally increased in the visible region and the band gap energy (Eg) presented a slight shrinking, indicating that the prepared films are suitable for use in opto-electronic applications. Ferromagnetic phase was adopted within density functional theory corrected by Hubbard method (DFT+LDA+U) to investigate the structural, electronic, magnetic and optical properties of pure and CZO structure. The closest Cu impurities gave the more stable configuration. Cu3d states were distributed around Fermi level inducing a major contribution to the magnetic moment. A mix of ionic and covalent bonding was remarked. DFT + LDA + U enhanced significantly the calculated Eg, which presented a narrowing with x. The imaginary part of the dielectric functions presented three main peaks and their static constants were slightly influenced by Cu doping.
Open Access
First principles study of the structural, elastic and thermodynamic properties of the cubic perovskite-type SrTiO3
(Université de M'sila, 2018-12) Benyettou, Samia
Structural, elastic modulus for the SrTiO3 crystal in the cubic (Pm3m) phase were calculated by the first-principles calculations using the plane wave pseudo potential calculations (PP-PW) im-plemented in the ABINIT package within density functional theory and the generalized gradient approximation based on the Perdew–Burke–Ernzerhof (PBE-GGA) functional. The thermody-namic properties have been investigated by using the GIBBS program, which is based on the qua-si-harmonic model of Debye. The structural parameters (lattice constant, bulk modulus), mechanical (elastic constant, Young’s Modulus, shear modulus and Poisson’s ratio), thermodynamic properties (the variation of the volume, bulk modulus and thermal expansion coefficient, heat capacity at constant volume CV, heat capacity at constant pressure CP and entropy) as function of temperature of the SrTiO3 cubic phase, are studied. The results of our simulations are discussed and compared to experi-mental and theoretical results when available.
Open Access
First-principles calculation of magnetic, structural, dynamic, electronic, elastic, thermodynamic and thermoelectric properties of Co2ZrZ (Z = Al, Si) Heusler alloys
(Université de M'sila, 2021) Sâad Essaoud
Electronic, magnetic, dynamic, elastic, ‎thermodynamic, and thermoelectric properties for Co2-based full Heusler alloys are investigated theoretically. The full potential–linearized augmented plane wave (FP-LAPW) method within ‎density functional theory (DFT) incorporated on WIEN2k code is employed in ‎our calculation. Through this study, we found that the FM-L21 is the most magnetic-structure stable phase for both Co2ZrAl and Co2ZrSi compounds, as well as they, are dynamically stable where all the calculated of the optic and acoustic phonon frequencies have positive values. Band structure calculation demonstrated ‎that all compounds exhibit band gaps of about 0.88 and 1.54 eV using mBJ-GGA potentials for Co2ZrAl and Co2ZrSi in a localized minority spin channel (unlike the other ‎direction which appears a metallic behavior) with high spin polarization (100%) in its ground ‎state. Under high pressure, both compounds keep the same electronic behavior in both spins’ ‎channels with a little decreasing in gap energy, unlike the total magnetic moment which doesn’t ‎change. The semi-local Boltzmann ‎transport theory has been used to investigate thermoelectric properties and we found that both compounds exhibit a high Seebeck coefficient and high-power factor up to 1.25 mV/K for ‎Co2ZrSi. Also, the quasi-harmonic model has been applied to study the ‎temperature effect on heat capacities at ‎constant volume, in which entropy, Debye temperature and lattice ‎thermal conductivity are analyzed and ‎discussed. To get more information about the elastic ‎behavior; the elastic stability in the equilibrium state and under two pressures values (12 ‎GPa and 24 GPa) are found. The findings predicted the stability of these ‎compounds’ properties with and without pressure, which makes them candidate materials for ‎devices fabrication ‎in several areas such as spinotronic, thermoelectric, shape-memory and spin ‎filters.
Open Access
First-principles calculations to investigate electronic structure and optical spectra of CdxZn1-xS ternary semiconductor alloys
(Université de M'sila, 2023) S. Benlechheb; M. Boucenna; N. Bouarissa
The structural parameters, electronic band structure and optical spectra of CdxZn1-xS (0 ≤ x ≤ 1) ternary semiconductor alloys are studied. The calculations are realized using the full potential linearized augmented plane wave method. The modified local density approximation (LDA) and generalized gradient approximation (GGA) have been used for describing the exchange-correlation potential. The obtained results for zinc-blende CdxZn1-xS ternary alloys show a general wellness with the data shown in the literature. An inspection of electronic band structure indicates that zinc-blende CdxZn1-xS are (Г→Г) direct band gap semiconductors (from x = 0 up to x = 1). A predominant ionic type of the chemical bonding in these materials has been indicated. The density of states shows various peaks in both valence and conduction localities proposing that an abundance of conditions is obtainable for occupation. The alloys affect the optical features of interest. The results obtained from the present work show that the zinc-blende CdxZn1-xS is a promettant material for photovoltaic device applications. Moreover, the alloy of interest can be used in different devices from visible to ultraviolet light
Open Access
Gallium Antimonide Spherical Semiconductor Quantum Dots
(université msila, 2022) Lynda Lakha; Fadila Mezrag; Nadir Bouarissa
The quantum effects at the nano-metric level have been observed in a variety of confined structures, particularly in semiconductor quantum dots. In this contribution, the electronic and optical properties of GaSb spherical semiconductor quantum dots are investigated. For the calculations, the pseudo potential approach was employed. The size dependence of the energy gaps at Г, X and L points, the effective masses of electrons and heavy-holes, the refractive index, and the dielectric function for a studied GaSb spherical quantum dot are analyzed and discussed. When the degree of quantum confinement effect was changed by decreasing the radius of the spherical quantum dots, a striking charge in comparison to the bulk values has been obtained. Our results indicate that as the quantum dot radius is raised, most of properties rapidly decrease. This demonstrates an improvement in the mobility of the material. However, the refractive index and the dielectric constant are increased with increasing the radius of the nano-crystal. © 2022 The Electrochemical Society (“ECS”). Published on behalf of ECS by IOP Publishing Limited. [DOI: 10.1149/2162-8777/ ac942e]
Open Access
Halide double perovskite Cs2AgInBr6 for photovoltaic’s applications: Optical properties and stability
(Université de M'sila, 2022) Adel Menedjhi; Nadir Bouarissa; Salima Saib; Khaled Bouamama
Theoretical calculations on halide double perovskite Cs2AgInBr6 electronic properties and optical spectra are carried out. The hybrid functional B3LYP calculations have been used indicating a 1.427 eV direct to band gap. The optical absorption coefficient has been determined showing a high-absorption (> 104 cm−1) within a large absorption range suggesting that the perovskite of interest-based solar cells may reach a good solar efficiency. Based on the refractive index spectrum, the Cs2AgInBr6 static refractive index is estimated and found to be 2.09. The stability, phonon spectrum, electron effective mass and absorption spectrum with solar spectrum at AM1.5 of Cs2AgInBr6 have been computed and verified