Indirect Band Gap Values Research Articles

The study of the electronic structure of [formula omitted

In this study, through theoretical and experimental analyses, we demonstrated that unlike most semiconductors, RuS2 has different indirect bandgaps, which makes it a distinct energy conversion and storage device. In our experimental work, we used the chemical vapor transport and solvent evaporation methods. We obtained RuS2 at a low temperature of 800°C with different stoichiometric shifts of sulfur, such as RuS2.00,RuS1.96, andRuS1.90. Moreover, we studied the correlation between the band structure of RuS2 calculated using the linear muffin-tin orbitals-atomic sphere approximation (LMTO-ASA) method and the growth parameters for each sample. We obtained some noteworthy values of indirect bandgap, such as, 1.84,1.72,1.42,and1.25eV,and direct transition, such as, 2.04,1.93,1.77,and1.49eV. The bandgap values obtained by LMTO-ASA are.1.80727,1.69614,1.46743,and1.23522eV.We obtained indirect bandgaps and a direct transition at the gamma point; their values are 2.04,1.94,1.77, and 1.49eV. We found that RuS2 has valence and conduction bands. The gap energy evaluated by LMTO-ASA was close to the value of that obtained through experimental measurements. We showed that band energy is insensitive to the lattice constant, a. Bandgaps depend on the method of preparation because they change with the temperature and structure (ν). Similar results were obtained for the effective mass. We found two phonons at X and M points, as well as the probability of the existence of two indirect transitions to the bandgap. To the best of our knowledge, this is the first study to confirm that the position of sulfur and S–S distance significantly affect the bandgap.

A study on optical and thermal properties of natural polymer-based hemicellulose compounds

Films of husks of Plantango ovate, Cydonia oblonga, Mimosa pudica, Cochlospermum religiosum were prepared, delignified without protein and cellulose content, and their optical properties were evaluated. UV-Vis, FTIR TGA analysis revealed that these natural materials have strong potential in fiber optics, contact lenses and human transplantation infrastructure applications, where there is need of efficient transparency, high thermal stability and good conductivity with minimum light absorption. These natural polymeric films possess significant direct and indirect optical band gap values and better optical conductivity than currently in use synthetic polymeric materials. The Refractive index of these films is also found high in the visible region in comparison to pure or composite metal-doped synthetic films. Urbach energy (Eu), Dispersion energy (Ed), Average oscillation wavelength (λ0), and oscillation strength(S0) of this hemicellulose based natural polymeric films were found to be appropriate for such optical materials which are green, organic, economical and compatible to human systems.

Structural, Electronic, Magnetic, and Elastic Properties of CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) Quaternary Heusler Alloys: First‐Principles Study

To find new spin‐gapless semiconductors (SGSs) or half‐metallic materials to promote the development of spintronics, the stable, electronic, magnetic, and mechanical properties of quaternary Heusler alloys CoX′CrZ (X′ = Sc, Ti; Z = Al, Ga) are studied by first principles. Findings show the ground state structure of all alloys is the T‐II structure, and their equilibrium lattice constants are CoScCrAl (6.15 Å), CoScCrGa (6.14 Å), CoTiCrAl (5.94 Å), and CoTiCrGa (5.93 Å), respectively, indicating that the T‐II structure is easily synthesized. The new SGSs of CoScCrAl and CoScCrGa have an indirect bandgap at the Fermi level in spin‐down channels. The indirect bandgap values are 0.52 and 0.56 eV, respectively, and the origin of the bandgap is analyzed. The spin polarization of all alloys is more than 90%, and CoScCrAl and CoScCrGa are suitable for room temperature applications due to their high Curie temperature and strict compliance with the Slater–Pauling rule. CoTiCrAl and CoTiCrGa conform to the Slater–Pauling rule when the lattice constant reaches 6.30 Å, and the half‐metallicity can be improved by doping or strain. All alloys have unique mechanical properties and are mechanically stable. Moreover, CoScCrAl and CoScCrGa exhibit brittle behavior, whereas CoTiCrAl and CoTiCrGa exhibit ductility.

Activation of Ni2V2O7 to nonstoichiometric NiV3O8 for solar-driven photoelectrochemical water oxidation

Hydrogen treatment is an effective strategy to introduce non-stoichiometry and improve the performance of semiconductor nanomaterials for photocatalytic applications. Herein, for the first time, we report the hydrogen treatment activation of non-photoactive nickel vanadate (NV) towards photoelectrochemical (PEC) water oxidation. The NV nanostructures are synthesized by a sonication-assisted hydrothermal method. Hydrogen-treated nickel vanadate (H-NV) nanoflakes were achieved by subjecting the NV to anneal at 350 °C for 4 h in a hydrogen atmosphere. Field emission scanning electron microscopy (FESEM), and High resolution transmission electron microscopy (HRTEM) indicates irregular network morphology for the as-synthesized NV nanostructures, calcined at 500 °C (NV-500). The XRD pattern confirms monoclinic and orthorhombic crystal phases for NV-500 and hydrogen treated nickel vanadate (H-NV-500), respectively. The defects states produced on the surface of NV-500 after high dose of electrons which implies the creation of oxygen vacancies and consistent with the XPS analysis for H-NV-500. The optical properties of H-NV-500 via UV-Vis/DRS show significant absorption in the visible regime at λ = 628 nm with an indirect bandgap value of 2.15 eV from Tauc’s plot and supports by density functional theory (DFT) studies. The PEC water oxidation performance has onset potential at ~0.74 V. The photocurrent density at saturation is ~2.13 μA/cm2 for H-NV-500 photoanode. These results suggest that hydrogen treatment effectively activated NV towards PEC water oxidation process, which was initially inactive.

Ab initio exploration of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F

We report and discuss the results of a detailed ab initio investigation of the structural, elastic, electronic and optical properties of a new layered perovskite-type oxyfluoride: CsSrNb2O6F. The calculated ground state lattice parameters are in excellent agreement with the available experimental counterparts. The six predicted distinct single-crystal elastic constants satisfy the mechanical stability criteria. From the calculated single-crystal elastic constants, a set of related properties, viz., the bulk modulus, shear modulus, Young’s modulus, anisotropic and isotropic sound velocities, elastic anisotropy, malleability and Debye temperature, are determined. The title compound is found to be ductile with strong elastic anisotropy. Considering that the measured values are always determined with uncertainties of various origins, one can state that the calculated fundamental indirect bandgap value of ~2.9 eV and the onset of direct optical transitions at ~3.6 eV are in acceptable agreement with a prior measurement giving a bandgap of ~3.4 eV. Particular attention has been given to the bonding properties and distribution of the electron density in the space between the crystal lattice ions through the calculation of density of states diagrams, bond lengths and the charge density distribution. The linear optical parameters of the considered compound, including the complex dielectric function, absorption coefficient, refractive index and optical reflectivity, are predicted for incident electromagnetic radiation polarized parallel to the [100] and [001] crystallographic directions. It is noted that CsSrNb2O6F exhibits a strong optical anisotropy.

The Band-Gap Studies of Short-Period CdO/MgO Superlattices

Trends in the behavior of band gaps in short-period superlattices (SLs) composed of CdO and MgO layers were analyzed experimentally and theoretically for several thicknesses of CdO sublayers. The optical properties of the SLs were investigated by means of transmittance measurements at room temperature in the wavelength range 200–700 nm. The direct band gap of {CdO/MgO} SLs were tuned from 2.6 to 6 eV by varying the thickness of CdO from 1 to 12 monolayers while maintaining the same MgO layer thickness of 4 monolayers. Obtained values of direct and indirect band gaps are higher than those theoretically calculated by an ab initio method, but follow the same trend. X-ray measurements confirmed the presence of a rock salt structure in the SLs. Two oriented structures (111 and 100) grown on c- and r-oriented sapphire substrates were obtained. The measured lattice parameters increase with CdO layer thickness, and the experimental data are in agreement with the calculated results. This new kind of SL structure may be suitable for use in visible, UV and deep UV optoelectronics, especially because the energy gap can be precisely controlled over a wide range by modulating the sublayer thickness in the superlattices.

Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions: A DFT study

The electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6 and 1.7 eV.

Bioconjugate synthesis, phytochemical analysis, and optical activity of NiFe2O4 nanoparticles for the removal of ciprofloxacin and Congo red from water

In this paper, Jr.NiFe2O4 nanoparticles (NPs) were synthesized first time using the leaves extract of Juglans regia via a straightforward process. The physio and phytochemical analysis of plant confirm the presence of macromolecules which function as bio-reductant and stabilize the nanoparticles. The Jr.NiFe2O4 NPs were characterized by UV–visible, FTIR spectroscopy, PXRD pattern, SEM and TGA/DTA analysis. The nanoparticles proved to be optically active having a value of indirect bandgap of energy in the range of 1.53 eV. The Jr.NiFe2O4 NPs have the ability in scavenging 2,2-diphenyl-1-picrylhydrazyl hydrate (DPPH) free radicals and showed 58.01% ± 1.2% scavenging activity at 100 µg/mL concentrations. The photocatalytic degradation study of ciprofloxacin (CIP) and Congo red (CR) reveals that the highest degradation rate was acquired for CIP using pH = 3, at 254 nm, while 85% of removal rate was analysed for CR. The kinetic studies in case of CR removal followed pseudo-first-order model with thermodynamic parameters (∆G° = − 5.87 kJ mol−1 K, ΔH° = 1393.50 kJ mol−1 and ΔS° = 22.537 kJ mol−1 K) with error analysis. Overall, these data recommend an innovative inspiring application of a plant-mediated synthesis of Jr.NiFe2O4 NPs.

Structural, Optical and Dielectric Properties of Nd Doped NiO Thin Films Deposited with a Spray Pyrolysis Method

The effect of Nd doping (1, 3 and 5 wt%) on the structural, morphological, electrical and optical properties of NiO thin films deposited on glass substrates using nebulizer spray pyrolysis method are investigated. The X-ray diffraction study reveals cubic structure with an improvement in crystallinity upon the incorporation of Nd into NiO lattice. The films are > 50% transparent in the high wavelength region. The absorption spectra witnesses a sharp fall in the wavelength range, 300 nm < λ < 600 nm reflecting the semiconducting nature of these films. The optical direct (indirect) band gap values obtained using Tauc’s relation decrease from 3.67 eV (3.00 eV) for pure NiO to 3.38 eV (2.44 eV) for 3 wt% Nd:NiO. The linear refractive index (n) values estimated using different models are compared. Using the average linear refractive index along with optical direct band gap, the high-frequency and static dielectric constants; the linear and non-linear optical susceptibilities and non-linear refractive index are calculated. It is observed that all these quantities enhance with Nd doping whereas the static dielectric constant decreases with an increase in Nd content. The high frequency dielectric constant and static dielectric constant values are observed to vary between 5.08–5.45 and 51–32, respectively. The values of linear and non-linear optical susceptibilities and non-linear refractive index are found vary between 0.325–0.354, 1.90 × 10–12–2.67 × 10–12 esu and 3.17 × 10–11–4.31 × 10–11 esu, respectively.

Energy Gap Evaluation in Microcrystalline m-HfO2 Powder

In this paper optical properties of microcrystalline HfO2 powder are investigated. X-ray diffraction and Raman spectroscopy were used to determine that the studied samples are in monoclinic phase. Based on the analysis of the diffuse reflectance spectra and applying Kubelka-Munk formalism we evaluated the indirect bandgap value Eg = 5.34 ± 0.05 eV. The calculated value is in agreement with independent data for HfO2 thin films synthesized by various methods. The paper is based on the materials of the report presented at the first Russian scientific confererence with the participation of the international community "YENISEI PHOTONICS – 2020"

Tailoring optical and resistance properties of the functional CuAlxOy semiconductor for applications as thermal infrared imagers

Abstract This is the first report on the optical and resistance properties of copper aluminum oxide thin films for applications as thermal infrared imagers. The deposition of these films was investigated under three series of reactive magnetron sputtering conditions. Structural characterization identified the P63mmc hexagonal crystalline structure of CuAlO2 although the 150- to 350-nm thick films were in a non-stoichiometric CuAlxOy ratio. The thermal coefficient of resistance of the CuAlxOy films was measured to be in the range 1.7–2.2%/K and the resistivity ranged from 0.3 to 1.0 Ω cm with n-type nature. To explain the low indirect bandgap value of the CuAlxOy films, a type-I band alignment bulk heterojunction between CuAlO2 and Cu2O is proposed. This provides an effective method to decrease the resistivity and increase the thermal coefficient of resistance. From their optical characterization, a refractive index of 2.27 ± 0.07 was deduced, thus favoring the CuAlxOy films for antireflection coating in the long infrared wavelength region. A micromachining process of CuAlxOy micro-bridges was demonstrated with well-defined shapes at a pixel pitch of 25 μm. These findings pave the way for the future development of high-performance thermal infrared imagers.

Impact of defect and doping on the structural and electronic properties of monolayer boron phosphide

• The defects and doping effects in BP can change the properties. • For the B and P vacancy, the bandgaps are 0.912 eV and 0.852 eV. • B anti-site, P anti-site, and exchange defects, the structure remains direct bandgap semiconductor at the K-point, and the direct bandgap values are 0.53 eV, 0.72 eV, and 0.68 eV. • The direct bandgap values of 0.91 eV, 0.93 eV, and 0.96 eV found with Al, Ga, and In dopant atoms into the BP structure. • The defects and dopants structures are nonmagnetic. The structural and electronic properties of various defects and doping effects in the monolayer BP have been systematically investigated using density-functional theory (DFT). It is shown that the monolayer BP is a planar compound with a direct bandgap value of 0.87 eV. For the B vacancy, the direct bandgap values are 0.912 eV, whereas the indirect bandgap value is 0.852 eV for the P vacancy. The structure remains a direct bandgap semiconductor, and the bandgap values are 0.53 eV, 0.72 eV, and 0.68 eV, respectively, for B anti-site, P anti-site, and exchange defects. Finally, we have found the direct bandgap values of 0.91 eV, 0.93 eV, and 0.96 eV with Al, Ga, and In dopant atoms into the monolayer BP structure, respectively. These results provide strategies on modifying the properties of monolayer BP, which will be favorable to the novel optoelectronic device applications.

Physical and structural properties of dysprosium ion doped phosphate glasses

Magnesium-zinc-sulfophosphate glasses with the composition of (60-x)P2O5-20MgO-20ZnSO4-xDy2O3 (x = 0.0, 0.5,1.0, 1.5 and 2.0 mol%) were prepared via the melt-quenching technique. X-ray diffraction (XRD) patterns were utilized for characterizing the prepared samples. Using the optical absorption spectra, the values of Urbach energy (ΔE), direct (Eoptdir), and indirect band gaps (Eoptindir), dielectric constant (ε), refractive index (n), reflection loss (R), molar reflection (RM), and molar polarizability (am) were calculated for each of the samples. According to the obtained results, the density of studied glasses increased from 2.6619 to 2.7676 g cm−3 by adding Dy3+ concentration, while molar volume decreased from 56.6258 to 56.1657 cm3 up to 1 mol% Dy2O3 and then increased for 1.5 mol% Dy3+. It seems that some structural rearrangements have been developed by increasing the Dy3+ content of the phosphate network. In coincidence with the increasing Dy2O3 concentration from 0.5 to 1.5 mol%, the optical energy band gap (Eopt) increases linearly from 4.0925 eV to 4.2080 eV which may be attributed to the formation of NBOs. The greater value of Urbach energy in PZSMDy1.5 glass implies its more disorder. The values of molar polarizability (am), molar reflection (Rm), reflection loss (R), and dielectric constant (ε) decrease with raising Dy3+ content up to 1.5 mol% and increase subsequently.

Effect of different modifier oxides on the synthesis, structural, optical, and gamma/beta shielding properties of bismuth lead borate glasses doped with europium

A new set of bismuth lead borate glasses is synthesized using melt quenching technique with the chemical composition 39B2O3 + 30PbO + 20MO + 10Bi2O3 + 1Eu2O3 (where M = K, Na, Ca, Sr and Ba). Lead based host matrix has been chosen since it acts as an effective material for radiation shielding applications. 30% of Lead oxide is used in every glass along with the varying modifier oxides and the comparative study is reported. The amorphous nature is confirmed via XRD analysis for the synthesized glasses. The physical and structural properties are calculated to get a clear idea about the potentiality of shielding that every glass can withstand. Mechanical strength of the glass is checked by calculating the Poisson’s ratio, since breakage of glasses under stress conditions also need to be tested very much in the nuclear reactors for safety purposes. Optical studies are carried out through UV–Vis absorption spectra and the transitions between the energy levels of Eu3+ ions are reported. By using Tauc’s plot direct and indirect band gap values are calculated along with Urbach energy values. Additionally, the radiation shielding properties of the synthesized glasses are also calculated by using both XCOM and ESTAR programs.

Ta2O5-doped zinc-borate glasses: physical, structural, optical, thermal, and radiation shielding properties

In this study, examination of the physical, structural, optical and thermal properties of the glasses with the glass composition (100 − x)(0.6ZnO·0.4B2O3)·xTa2O5 (0, 1, 2, 3, 4 mol%) was aimed. Physical properties of the glasses synthesized with the classical melt-quenching method were calculated; density and molar volume values of the synthesized glasses based on the doping quantity were calculated. FTIR spectra were used in order to determine the structural properties in doped glasses. During the optical examinations of the synthesized glasses, direct and indirect optical band gap values were obtained with the help of Tauc plot method, and Urbach energies were calculated. Glass transition temperatures, melting temperatures, crystallization temperatures, and thermal stabilities were determined with DSC analysis. The main purpose of this study is to synthesize high-density glasses by adding higher-density Ta2O5 instead of relatively low-density chemicals (ZnO and B2O3) and to examine the radiation shielding properties of these glasses. Therefore, the effect of Ta2O5 doping on gamma and neutron radiation shielding properties was investigated using Geant 4 Monte Carlo toolkit. It was observed that Ta2O5 doping increased radiation shielding properties significantly. Especially, the increase in gamma radiation shielding properties was determined to be more compared to the increase in neutron radiation shielding properties.

Two-dimensional ZnI2 monolayer as a photocatalyst for water splitting and improvement its electronic and optical properties by strains

We investigate the electronic and optical properties of zinc iodide (ZnI 2 ) under the effect of the biaxial strains. It has been emphasized that ZnI 2 monolayer is stable based on the molecular dynamics simulations, phonon dispersion curve and binding energy calculations. In the equilibrium state, the results revealed that the ZnI 2 monolayer is a semiconductor with the indirect bandgap value of 2.018 eV/2.94 eV using PBE/HSE06 methods. In addition, the ZnI 2 monolayer has appropriate band-edge positions for the oxidation and reduction reactions of water splitting at pH = 0. Besides, it is disclosed that the energy bandgap varies extremely with the influence of biaxial strain reaching about 1.631 eV with the compressive strain of −6%. Generally, the change in the bandgap is higher with the compressive strain state than that with the tensile strain state. However, all energy gaps are located in the visible region and distributed in wide range regions which can have extensive nanodevices applications. Most importantly, a remarkable enhancement in the optical properties can be perceived under the strain effect. Precisely, the absorption coefficient achieves a maximum value of 16.6 × 10 4 cm −1 at −6% within the ultraviolet range. Finally, our perusal highlights that the effect of the biaxial strain on the ZnI 2 monolayer presents effectual guidance to design highly effective optoelectronic materials for nanoscale devices. • ZnI 2 monolayer is semiconductor with a bandgap of 2.018/2.94 eV using PBE/HSE06 methods. • The energy bandgap is tuning considerably under the biaxial strain effect. • Tensile strain results in significant red-shifting in the absorption edge. • The ZnI 2 monolayer can act as a high-efficiency photocatalyst for water splitting. • Control of the electronic and optical properties is beneficial in nanoelectronic applications.

Optoelectronic and thermal properties of cubic SiMO3 (M = Sn, Pb) oxides for device application: a first principle study

Cubic perovskites have picked up a potential intrigued by the researchers for their wide-ranging applications within the field of optoelectronic and thermoelectric devices. The research work illustrated in this article mainly emphases on the theoretical study of silicon-based perovskites SiMO3 (M = Sn, Pb) for which density functional theory centered on the first principle technique within the full-potential linearized augmented plane wave method and generalized gradient approximation is utilized within the WIEN2k code. The examined materials are stable in the cubic phase, which is affirmed by its structural properties. The examined results reveal that SiSnO3 and SiPbO3 have indirect bandgap values 0.7 eV and 0.9 eV respectively and showing semiconducting behavior. Also, the optical parameters of the examined compounds have been investigated in expressions of dielectric functions, extinction coefficient, refractive index, reflectivity, absorption coefficient, and energy loss factor. Both materials are sensitive to ultraviolet light in the electromagnetic spectrum perceived by the optical properties. The transparency and maximum reflectivity to the definite energies and the proof of Penn’s model indicates that the compounds are more practicable for optical device applications. Lastly, the thermoelectric properties are estimated by elucidating the Boltzmann transport equation. The outcomes of thermal properties tell that SiSnO3 and SiPbO3 have ZT of 0.58 and 0.59, respectively. The p-type conductivity of the studied perovskite materials discloses on the basis of a positive Seebeck coefficient. Both compounds work at their best at 800 K, proposing high-temperature thermoelectric device applications.

Doping-induced modulation of optical properties of PFO/PMMA composite films

Composite films of PFO/PMMA with different PFO concentrations were prepared by solution casting method and studied for their optical properties. FESEM reveals that the PFO segregates with the increasing doping concentration. Absorption spectrum possesses two distinct bands peaking around 220 nm and 450 nm related to PFO and PMMA, respectively, whose intensity increases with doping percentage. Both direct and indirect band gap values obtained from Tauc plots decrease with doping concentration. The calculated Urbach energy values decrease with the doping concentration. The refractive index (both imaginary and real parts) increases with the doping concentration. All these values tend to stabilise around 1 wt% of PFO and do not show much variation beyond these. Present study demonstrates the effect of doping concentration on the optical properties of PFO/PMMA composite.

Synthesis, DFT calculations, intermolecular interactions and third order nonlinear optical properties of new organoammonium tetrabromocadmate (II): (C5H6N2Cl)2[CdBr4]·H2O

A new hybrid compound (C5H6N2Cl)2[CdBr4]·H2O abbreviated CdACP was grown by slow evaporation from an aqueous solution at room temperature. The compound was characterized by single crystal X-ray diffraction, FTIR and Raman spectroscopies. The structural study proved that this compound crystallizes in a triclinic unit-cell with space group P1¯. To investigate the crystal packing, the structure has been analyzed using the Hirshfeld surface approach. Electronic behavior was analyzed using HOMO–LUMO analysis by density functional theory (DFT) at (DFT/B3LYP/LanL2DZ) level and UV–Vis absorption. The linear optical and electrical parameters (complex dielectric constant and optical and electrical conductivities) of our compound were analyzed using UV–Vis–NIR diffuse reflectance spectroscopy. The higher magnitude of optical conductivity of order 109 s−1 confirms the usefulness of the crystal’s photo response for information processing devices. The direct and indirect band gap values were found to be 4 and 3.8 eV, respectively, which are wide enough to exploit the CdACP crystal for optoelectronics device applications. The dispersion parameters (static refractive index, single oscillator energy (E0) and dispersion energy (Ed)) were discussed using theoretical Wemple Di-Domenico (WDD) model. The third order nonlinear parameters were investigated using empirical approximations. The sufficient transparency in the visible region, low cut off wave length and the higher values of nonlinear susceptibility χ(3) and nonlinear refractive index n2 make the title crystal suitable for third order NLO applications.

Spectroscopic and structural studies, thermal characterization, optical proprieties and theoretical investigation of 2-aminobenzimidazolium tetrachlorocobaltate(II).

In this study we present the crystal structure, spectroscopic and thermal behavior, Hirshfeld surface analysis, and DFT calculations of a new organic-inorganic hybrid compound (C7H8N3)2[CoCl4]. This compound crystallizes in the centrosymmetric space group P1¯. Single-crystal X-ray diffraction analysis indicates that structure consists of a succession of mixed layers formed by organic cations and inorganic anions parallel to the (001) plane and propagate according to the c-axis. Layers further are assembled into a 3D supramolecular architecture through N-H…Cl hydrogen bonds and π…π interactions. The peak positions of the experimental PXRD pattern are in agreement with the simulated ones from the crystal structure, indicating phase purity of the title compound. The presence of the different functional groups and the nature of their vibrations were identified by ATR-FTIR and FT-Raman spectroscopies. The tetrahedral environment of Co2+ was confirmed by UV-visible spectroscopy, where the spectrum shows three weak absorption bands in the visible range due to d-d electronic transitions 4A2(F) → 4T2(F), 4A2(F) → 4T1(F) and 4A2(F) → 4T1(P) typical of Co(II) coordination compounds. The direct and indirect optical band gap values were determined by Tauc method. The optimized structure and calculated vibrational frequencies were obtained by density functional theory (DFT) using B3LYP functional. TGA and DSC coupled to mass spectrometry (MS) experiments under argon atmosphere in the temperature range (25-950 °C) were carried out in order to determine the thermal stability of the title compound.