Band Gap Energy Values Research Articles

Two-dimensional pure and bromine doped MoTe2 and WSe2 as electron transport materials for photovoltaic application: A DFT approach

Transition metal di-chalcogenides (TMDCs) monolayers such as MoTe2 and WSe2 used as electron transport layer in perovskite solar cell (PSC) are expected to bring out the device from laboratory to the light of market due to their promising potentials. In this work, we investigate the physical properties of two prominent monolayer TMDCs to predict their applications in planar PSC as electron transport material (ETM) by using first-principle density functional theory (DFT) calculations. Specifically, we evaluate the structural stability, electronic as well as optical properties of pure and bromine doped MoTe2 and WSe2 monolayers. Our results indicate that the pristine materials are dynamically stable while the doped crystals are metastable. The band structures of the studied materials suggested that they are all semiconductors with energy band gap values in the range 1.0–1.8 eV and the doped compounds are n-type, hence they are suitable for electron transport material in planar PSC. In particular Bromine doped WSe2 monolayer was found to have superior electronic and optical properties in comparison with its counterpart for ETM application. Furthermore, the high dielectric constant, remarkable refractive indices and small reflectivity show that both pristine and doped but the doped materials possess higher potentials to be used as ETM in planer PSC and other optoelectronic devices than the pure ones.

New insight into highly efficient CSA@g-C3N4 for photocatalytic oxidation of benzyl alcohol and thioanisole: NAEDS as a promoter of photoactivity under blue LED irradiation.

An open new perspective has been established toward synthesizing eco-friendly CSA@g-C3N4 employing surface engineering. The carbon nitride modified through camphorsulfonic acid was designed and developed in a category of the new generation of photocatalysts for the oxidation of benzyl alcohol and thioanisole in the existence of a natural deep eutectic solvent (NADES). In comparison with pure g-C3N4, not only does CSA@g-C3N4 exhibit an extraordinarily higher ability for harvesting visible light stemming from declining the recombination rate of electrons/holes dependent on PL results but it also reveals notable photocatalytic oxidation capability in the transformation of alcohols as well as thiols into relevant compounds. In addition, non-metal compound (CSA) incorporation would result in considerably diminishing the energy band gap value from 2.8 to 2.28 eV to escalate the visible-light absorption of g-C3N4. While the conventional consensus implies that inherent properties of photocatalysts bring on high photoactivity, this study indicates that deploying choline chloride-urea deep eutectic solvent as an external factor plays the role of photoactivity accelerator. Furthermore, readily recycling and reusability can be achieved for the photocatalytic setup of CSA@g-C3N4 ascribed to its heterogeneous nature with no drop in the photoactivity.

Solvent Impact on Langmuir and Langmuir–Schaefer Films of Soluble Main‐Chain Poly(fullerene)s Based on C60

Understanding the morphology and electronic properties of poly(fullerene)s is crucial for the development of new organic devices. This work addresses the fabrication and characterization of Langmuir–Schaefer (LS) films of poly(fullerene)s based on C60 with short (HSS8) and long (HSS16) sidechains, solubilized in chloroform or xylene. In addition, density functional theory (DFT) calculations are used to optimize the molecular geometries, determine energies, and investigate the influence of solvent applied. Depending on the organic solvent, floating material isotherms indicate the formation of disordered aggregates in the aqueous subphase. The influence of solvent in LS films is also evidenced by way of atomic force microscopy (AFM), UV‐vis, and cyclic voltammetry (CV) measurements. From DFT calculations, the arms of the poly(fullerene)s start to extend from an initial position of surrounding the fullerene sphere. In AFM measurements, depending on the organic solvent, the roughness significantly reduces, while the homogeneity is much higher. In UV‐vis and CV measurements, the propensity to form aggregates depends mainly on the polarization of the solvent and is directly related to the maximum absorption, oxidation, and reduction peaks. From the optical bandgap energy values, the poly(fullerene)s studied here present high potential for application in organic electronic devices.

A methodical optimization of melamine and ammonium sulphate ratio for the formation of graphitic carbon nitride nanosheets

A facile method for the preparation of graphitic carbon nitride nanosheets (GCN NS) was reported by adjusting the melamine and ammonium sulphate ratio via 1:1, 1:1.25, 1:1.5, and 1:2 respectively. The bulk sheet with an average thickness of 112 nm was obtained in the absence of ammonium sulphate. Meanwhile, the nanosheets with 34 nm thickness was formed with a higher concentration of ammonium sulphate. The gases like hydrogen, ammonia, ammonium bisulphate, sulfur oxide, etc were generated at high temperature (550 °C) accelerate the exfoliation rate and lead to the formation of nanosheets. A significant electronic and crystallographic changes was observed in UV and XRD analysis, while introducing a higher concentration of ammonium sulphate. The GCN NS obtained at a 1:2 ratio has a band gap energy value of 2.77 eV, which is a more suitable material for photo and electrocatalytic applications.

Exploring the physical properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskites for solar cell applications by first-principles calculations

In this study, we have determined the structural, electronic, optical, mechanical, and thermoelectric properties of Ae2TlCoF6 (Ae = Rb, Cs) double perovskite materials using the density functional theory (DFT). The phonon dispersion curves and formation energy shows that both the materials are dynamically stable and experimentally can be synthesized. The electronic band structure exhibits the semiconductor nature of both materials with direct energy band gap values of 1.35 eV and 1.64 eV for Rb2TlCoF6 and Cs2TlCoF6, respectively. The calculated optical properties of both studied materials exhibit remarkable properties such as high absorption coefficients, low reflectivity, and minimum energy loss function. The calculation of thermoelectric properties shows that Cs2TlCoF6 is a potential thermoelectric material with an improved electronic figure of merit of 0.14 at 800 K, which increases with temperature to a value of 0.25 at 1000 K. We have also investigated the efficiency of our perovskite materials by using the spectroscopic limited maximum efficiency (SLME). The computed results strongly suggest that Ae2TlCoF6 (Ae = Rb, Cs) compounds hold great promise as potential candidates for solar cellapplications.

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties.

In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λmax) except AM6. AM1-AM4 molecules represented a narrow band gap (Eg) and low excitation energy values. The AM1-AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (Voc) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

Degradability of methylene orange synthetic dyes of multiferroic NiFe2O4–Ba0.8Sr0.2TiO3 composites

Five samples of xNiFe2O4/(1 − x)Ba0.8Sr0.2TiO3 (where x = 0, 0.1, 0.2, 0.3, and 0.4) multiferroic nanocomposites have been successfully fabricated using ball milling combined with heat treatment in a short time. X-ray diffraction patterns indicated the coexistence of two phases, namely, NiFe2O4 (NFO) and Ba0.8Sr0.2TiO3 (BSTO). The average grain size obtained is about 50–100 nm, and NFO and BSTO phases are evenly distributed in the samples. With an increase in the content of NFO, the values characterizing the ferroelectric and ferromagnetic properties improve significantly. Furthermore, the bandgap energy (Eg) value was also strongly reduced. The results on the degradability of methylene orange show that the apparent first-order rate of composites containing NFO with x = 0.4 was found to be k = 0.0228 min−1, which is significantly higher than that of pure BSTO (k = 0.0166 min−1), suggesting that NFO/BSTO multiferroic nanocomposites could be considered as candidate photocatalysts for the degradation of pollutants.

Potential investigation of combined natural dye pigments extracted from ivy gourd leaves, black glutinous rice and turmeric for dye-sensitised solar cell

Environmental sustainability, resource availability, and cost-effectiveness are the driving forces behind the search for natural sensitised dyes to replace synthetic ones. Using a combination of pigments as the sensitised dye in dye-sensitised solar cells (DSSCs) offers several advantages over using a single pigment. In this present study, natural dyes with different pigments were extracted from three local plants: Coccinia grandis (Ivy gourd leaves, IGL), Oryza sativa Linn (Black glutinous rice, BGR), and Curcuma longa L. (Turmeric, TM). Each colour extract absorbed various wavelengths of light. It was found that the single IGL-dye (green) had a greater light absorption and energy band gap over visible light than other extracts (dyes). Then combinations of these dyes were examined. A sensitised dye combination with a primary to secondary dye in a volumetric ratio of 80/20 exhibited multiple energy band gaps, implying multiple electron excitations at different photon energy levels. Compared to other mixed dyes, IGL/TM-dye had the highest absorbance and electron excitation at three wavelengths with the smallest energy band gap values of 1.74, 2.51, and 2.59 eV. The IGL-dye had the highest DSSC efficiency of 0.15 % for single dyes, followed by the TM-dye and BGR-dye, which had 0.12 % and 0.04 %, respectively. Interestingly, for combined dyes, the IGL/TM dye increased DSSC efficiency to 0.3 %. Since natural dyes tend to be less effective in DSSCs than synthetic dyes because they have a narrower absorption range, higher redox potentials, shorter operational lifetimes, higher rates of electron recombination, and different molecular structures, the dye co-sensitization strategy is one of the best ways to make more effective cells in the future.

Experimental and numerical simulation studies of CuO thin films based solar cells

This study presents an experimental investigation into the solar performance of copper oxide (CuO) thin films. These CuO films were fabricated using the spray pyrolysis technique, and their structural, morpholigical, optical, and electrical properties were examined in relation to the effect of layer thickness. Additionally, we employed SCAPS-1D software to perform numerical simulations of CuO-based solar cells. Moreover, the band gap energy was discovered to be between 1.14 eV, 1.53 eV and 1.61. Using the four-point probe, the electrical resistivity was computed and the high conductivity found corresponds to the sample generated with a film thickness of t = 292 nm, is 7.52 (×10−3 Ω.cm)−1. The CuO/TiO2/FTO solar cell configuration showed a potential efficiency of 13.38% when the absorber layer thickness is 292 nm and the band gap value is 1.53 eV. Furthermore, based on the band gap energy value of 1.53 eV the investigation has been deepened by expanding the range of absorber layer thickness and temperature to thoroughly examine their impact on solar cell performance. Moreover, the CuO/TiO2 solar cells curves of external quantum efficiency (EQE) for various CuO layer thicknesses were determined.

Exploring the structural and optical properties of Eu3+, Sb3+ co-doping effect on Cs2NaInCl6 double perovskites for LEDs applications

In the present study Eu3+, Sb3+ co-doped Cs2NaInCl6 double perovskite has been synthesized by using the hot injected method. The crystal structure of the prepared samples has been investigated by XRD data with the help of Rietveld refinement analyzes. The obtained structural property result revealed that all the samples [Cs2NaInCl6, Sb3+ doped Cs2NaInCl6 and (Sb3+, Eu3+) co-doped Cs2NaInCl6] are crystallized in a cubic crystal structure with a space group Fm-3m (225). Further, the electronic properties have been performed by using UV absorbance spectroscopy. It shows that the electronic band gap of the Cs2NaInCl6 and Sb3+ doped compounds exhibits 4.8 eV and 3.9 eV respectively, which is good agreement with other results. The energy band gap value of Eu3+, Sb3+ co-doped Cs2NaInCl6 compounds exhibited ∼4.0 eV, which is very close to Sb3+ doped Cs2NaInCl6 double perovskite. The Photoluminescence study revealed that Sb3+, Eu3+ co-doped Cs2NaInCl6 compounds exhibited dual emission from the self trapped excitation to Eu3+ ion. The blue emission (440 nm) is due to the transition of 3P1→1S0 from Sb3+ ion and orange-red emissions (570–706 nm) are due to the transition of 5D0 → 7F1, 5D0 → 7F2, 5D0 → 7F3 and 5D0 → 7F4 from Eu3+ ions. The dual emission behavior of the Sb3+, Eu3+ co-doped Cs2NaInCl6 double perovskites suitable for optoelectronic devices and light emitting diodes (LED's) applications.

Study of structural, electronic and optoelectronic properties of the Half Heusler LiMgZ (Z = N, P or Sb) materials: DFT and TDDFT approaches

In this paper, we illustrate the structural, electronic, and optoelectronic properties of LiMgZ (Z = N, P or Sb) half-materials using two methods: DFT and TDDFT. To achieve this goal, we have performed the DFT method under the Quantum Espresso package. Both calculation methods have been done under the approximations: GGA-PBE. In order to determine the optimized lattice parameters of each studied compound, the total energies have been calculated as a function of this parameter. The obtained results show that all the studied compounds are indirect band gap semiconductors, except for the LiMgSb material which shows a direct band gap. Moreover, the calculated band gap energy values are 2.30 eV, 2.15 eV, and 1.1 eV for LiMgP, LiMgN, and LiMgSb respectively. It is clear that this latter compound is more suitable for photovoltaic applications.

Synthesis of MgAl2O4: Sm3+ Nanophosphor and Its Photoluminescence, Electrochemical Sensing, and Photocatalytic Studies

A series of MgAl2O4: Sm3+ nanophosphors were synthesized using oxalyl dihydrazide (ODH) as fuel at low temperature. The X-ray diffraction studies revealed a crystallite size of 20 nm for the nanophosphors. The energy band gap values were found to be in the range from 4.86 to 5.42 eV. Because of distinct f–f transitions from 4F7/2 ⟶ 6P3/2 of Sm3+ ions in the host stimulated at 406 nm, the PL characteristic emission peaks of Sm3+ ions were observed between 406 and 605 nm. The optimized MgAl2O4: Sm3+ phosphors exhibited 97% colour purity and lie in the orange red to yellow area of the CIE diagram. With MgAl2O4: Sm3+ nanophosphors, novel photocatalysts for the elimination of the dye Fast orange red (FOR) have been proved to function at an excited wavelength of 493 nm in UV light. The experiment showed 97.46% dye decolorization, respectively, after 120 min irradiation. Using the carbon paste electrode in the cyclic voltammetry (CV) technique, lead was detected in 0.1N HCl solution (MCPE). The MgAl2O4: Sm3+ nanophosphors are useful sensing material for an element like lead. Finally, we conclude that the synthesized MgAl2O4: Sm3+ nanophosphors are potential candidates for multifunctional applications.

Tailoring oxygen disparity induced luminescence of Dy3+ incorporated WO3 thin films

Pure and Dy doped WO3 thin films have been prepared by the physical vapor deposition method of electron beam evaporation technique under a pressure of 1 × 10−5 mbar. Films start out amorphous and become crystalline when they are annealed at 350 °C. The diffraction peaks of the X-ray diffractogram are associated with mixed triclinic and monoclinic phases which is determined by performing Rietveld analysis and confirmed by Raman spectroscopy. X-ray photoelectron spectra of the prepared WO3 thin films confirm the presence of six valent tungsten (W+6) and trivalent Dysprosium (Dy+3) in the samples. The even and homogeneous distribution of the particles is visible in SEM pictures of the prepared WO3 thin films. The energy band gap values show a significant decrease on annealing and fall more with Dy doping as a result of the emergence of intermediate states. The annealed films have superior transmittance compared to the non-annealed films which are in amorphous state The prepared thin films' PL emission spectra at 410 nm excitation wavelength exhibit blue, green, and yellowish green emissions as a result of optical band-to-band transitions of oxygen vacancies. Due to the existence of defects like oxygen vacancies, strain, etc., amorphous system, or non-annealed films, have shown better photoluminescence at higher rare earth ion concentration than crystalline system, or annealed films. After annealing the thin films, the overall colour hue of the emitted light can be shown to change from cold white to warm white using the Commission International de l'Eclairage (CIE) diagram. These findings imply that numerous lighting applications can make use of the prepared thin films. According to magnetic experiments, Ferromagnetism (FM) increases with Dy doping due to disparity in oxygen vacancies which is consistent with the results of the Pl experiment. The BMP model was used to discuss these results. The magnetic parameters derived from the fitted data are in good accord with the literature, and the experimental results suit the BMP model well.

Electronic structure that gives rise to the optical properties of zinc, cadmium and silver hexacyanocobaltates(III)

Transition metal hexacyanocobaltates(III) correspond to coordination polymers that present physical properties that can be used for technological applications. In this sense, properties like spin-crossover under different physical stimuli (light, temperature, pression, etc) or the colossal mechanical negative thermal expansion has been reported as astonishing properties of these materials (Goodwin et al., 2008; Goodwin et al., 2008; Avila et al., 2022) [1–3]. In this contribution, the electronic properties of hexacyanocobaltates(III) that contain Zn2+, Cd2+ and Ag1+ as metal ions, with a closed d-shell electronic configuration, are studied by means of combined UV–Vis spectroscopy and ab-initio calculations. The influence of the outer metals (Zn, Cd, Ag) when forming the coordination polymers as well as the effect of the inner octahedral moiety [Co(CN)6]3- have on the macroscopic electronic properties is discussed. Metal to ligand charge transfer transitions that produce the optical behavior are also clarified. Furthermore, the origin of the band gap transitions for Zn and Cd hexacyanocobaltates(III) is reported for the first time and supported by ab-initio calculations. New optical band gap energy values are proposed from a combined Urbach and Tauc analysis. Finally, the effects of metal substitution in Prussian blue analogues and the structural phase shift towards a zeolite-like phase on the band gap are analyzed.

Bor arsenit bazlı nano-transistörlerde elektrotların enerji aralığı üzerindeki genişlik etkisinin incelenmesi, bir DFT çalışması

This study deals with electronic properties of Boron Arsenide nanoribbons using Density function theory (DFT) calculations. Under specific conditions, nanoribbons can be used as Nano-transistors. It is feasible to modify nanoribbons' electronic properties, such as bandgap and conductivity, by varying their width and edge shape. Source, drain, and gate are basic parts of a conventional field-effect transistor (FET). The channel's conductivity can be changed by applying a voltage to the gate electrode. In current research, boron Arsenide nanoribbons has been investigated as lead electrode of a transistor and stability of the sheet has been confirmed by positive phonon vibrational modes. Utilizing the band structure spectrum, band gap as an electronic property is measured and reported. Different width values for electrodes have been considered and it has represented that the band gap is size dependent and increasing in ribbon’s size to bulk structure, results in decrements in band gap energy value.

Exploring the Structural, Optical and Dielectric Behaviors of Poly(Methyl Methacrylate)/Multiwalled Carbon Nanotubes/MnFe2O4-ZnMn2O4 Nanocomposite Polymers

Polymethyl methacrylate/multiwalled carbon nanotubes (PMMA/MWCNTs)/3 wt % (1-x) MnFe2O4/xZnMn2O4 (x = 0, 0.2, 0.5, 0.8) samples were formed using the sol-gel and solvent casting routes. The Rietveld refinement method was applied to explore the different phases in the MnFe2O4/xZnMn2O4 samples. The nano natures of the fillers were investigated using a high resolution transmission electron microscope. The X-ray diffraction technique was used to study the nature of the structure of all polymers. The direct and indirect optical band gap energy (E g) values for our PMMA/MWCNTs were 5.01 and 4.71 eV, respectively. The direct and indirect E g values were reduced by doping the polymer with (1-x)MnFe2O4/xZnMn2O4; they were 4.95 and 4.56 eV, respectively, for polymer doped with x = 0.8. The effect of the amount of ZnMn2O4 phase in the nanofillers on the linear and nonlinear optical parameters and also the dielectric constants, electric modulus, and energy density of PMMA/MWCNTs were studied using diffused reflectance and LCR meter techniques. Under an excitation wavelength of 317 nm, the fluorescence spectra of pure PMMA/MWCNTs as well as PMMA/MWCNTs loaded with (1-x)MnFe2O4/xZnMn2O4 samples were inspected.

Nanotubes/nanorods-like structures of La-doped ZnO for degradation of Methylene Blue and Ciprofloxacin

In this study, nanotubes/nanorods-like structures of Zn0.97La0.03O compound were synthesized at different pH values (pH = 8, 9, 10, 11, and 12), and the photocatalytic response for Methylene Blue (MB) dye and Ciprofloxacin (CIP) drug were investigated. It was verified that the pH variation directly impacts the ZnO crystal structure, morphology, optical and photocatalytic properties. The basic and alkaline pH values cause a decrease in the crystallite size and these differences may have contributed to the band gap energy values variations. Oxygen vacancy defects (VO, VO+, and VO++) were abundant in the La-doped ZnO samples, which also demonstrated to be formed from mesopores, as seen in N2 adsorption/desorption results. The photocatalytic response of the materials was verified in MB and CIP solutions under UV irradiation conditions. The sample synthesized at pH 9 (ZL9) demonstrated greater capacity to remove MB (91.45 %) and CIP (87.6 %) in typical pseudo-first-order kinetics. Using different inhibitors, it was observed that the •OH radicals were the species involved in the photocatalysis of pollutants for the ZL9 sample. In addition, this material demonstrated a satisfactory ability to remove pollutants even after three consecutive uses. This study demonstrates that pH is an important parameter to consider in the synthesis process of ZnO nanostructures, directly influencing the structural, optical, and morphological properties and the degradation of highly dangerous dyes and drugs.

Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen

Emerging environmental contaminants have become a crucial environmental issue because of the highly toxic effluents emitted by factories. Ibuprofen (IBP), as a typical anti-inflammatory drug, is frequently detected in water sources. Therefore, its removal using various adsorbents has drawn great interest. Herein, the structural, electronic, energetic, and optical properties of pristine oxo-triarylmethyl (oxTAM) and transition metal-doped oxo-triarylmethyl (TM@oxTAM, TM = Sc, Ti, V, Cr, and Mn) for adsorption of the IBU drug were investigated using density functional theory (DFT) calculations implemented in Gaussian and VASP codes. Frontier molecular orbital (FMO), density of states (DOS), and electronic band structure results demonstrated that transition metal-doped oxTAM causes a significant reduction in the energy band gap (Eg) value of pristine oxTAM, with the highest decrease (30.14 %) in the case of Mn@oxTAM. It was found that transition metal doping onto oxTAM leads to an increase in the adsorption energies (1.20–2.64 eV) and charge density between transition metal and IBU. Natural bond orbital (NBO) analysis revealed that charge was effectively transferred from the IBU towards the transition metal, which was further analyzed by charge decomposition analysis (CDA). Furthermore, quantum theory of atoms in molecules (QTAIM), interaction region indicator (IRI), electron localization function (ELF), and radial distribution function (RDF) analyses revealed that the IBU is adsorbed on the Sc@oxTAM surface via covalent interactions, while electrostatic with partially covalent interactions are dominated in other IBU/TM@oxTAM complexes. The results suggest that TM doping on the oxTAM provides a new insight for developing photocatalyst-based covalent organic frameworks (COFs) to remove emerging pollutants in wastewater.

A novel synthesis of hydrothermally-prepared yttrium selenide and erbium selenide nanomaterials doped with magnesium

This novel work successfully synthesized yttrium selenide (Y2Se3), erbium selenide, (Er2Se3), magnesium-doped yttrium selenide (Mg:Y2Se3), magnesium-doped erbium selenide, (Mg:Er2Se3) nanomaterials by hydrothermal technique. The structural, morphological, elemental, optical, and electrical properties of the prepared nanostructures were investigated. Prominent peaks with hexagonal crystal structures were observed from the structural pattern. Nanopebbles which transformed into nanoflakes upon doping with magnesium were seen from their morphologies. The elemental constituents of the prepared samples were confirmed from the EDX spectra. Good optical features with energy band gap values ranging from 2.9 eV to 2.0 eV were obtained upon the addition of magnesium. Introducing the dopant increased the electrical conductivity of the pristine samples to about 3.0 S/m. The synthesized materials find potential application in optoelectronic devices and solar cells.

Magnetic heterostructures of NiFe2O4 and TiO2: Pechini synthesis, characterization and photocatalytic performance in arsenite oxidation

In this work, the aim was to synthesize photocatalysts containing NiFe2O4 and TiO2, forming heterostructures applied in the decontamination of As (III) in an aqueous medium. The photocatalysts were prepared using the polymeric precursor method and calcined at three temperatures (500, 700 and 900 °C). The synthesized samples presented different crystalline phases: NiFe2O4, α-Fe2O3, NiO, and the allotropic forms of TiO2 anatase and rutile. The band gap values for all the samples were lower than those reported in the literature for TiO2. The sample calcined at 700 °C showed the best performance in the photocatalytic removal of As (III), resulting in the removal of 97.5 % of its concentration after 80 min. Additionally, it was possible to achieve a magnetic recovery of the catalyst after each cycle, with a recovery rate exceeding 80 %. This can be associated with a higher nickel ferrite content in relation to α-Fe2O3 and NiO simple oxides, the presence of both TiO2 polymorphs (anatase and rutile) in considerable amounts, and a lower band gap energy value.