Semiconducting Nature Research Articles

First-principles quantum computational study to investigate radiation energy-dependent effect on optoelectronic properties of bismuth oxyhalides BiOX (X= I, Br)

Metal oxyhalides are potential candidates for fundamental and technological interest in pharmaceutical, biological, optical, photoluminance, sensing, energy, and photocatalyst applications. In this study, using first-principles density functional quantum computational approach, we investigate the electronic and optical properties of two members of bismuth oxyhalides, BiOX (X = I, Br). The study is mainly aimed to characterize and examine the light radiation energy-dependent optical properties of the compounds by using mBJ desnty functional with the full potential linearized augmented plane wave method. The oxyhalides show indirect bandgap semiconductor nature having bandgaps of 2.2 eV for BiOI and 3.5 eV for BiOBr. Besides, these are p-type materials owing to a large hole-like carrier density of states in the valence bands close to the Fermi level. The energy bands show considerable dispersion of particles. The increasing reflectivity at high light energy shows the potential of the materials as good reflectors in shielding screens or glasses to avoid damage from the ultraviolet radiation.

Magneto-Optic and thermoelectric response of doped SrZrO3 for energy storage applications

Using first-principles calculations, we have investigated the electronic, optical, magnetic and thermoelectric properties of the pristine and doped SrZrO3 (SZO) with Mn, Co, and Fe atoms at Sr-site. Our calculations shows that the Mn. Co, and Fe atoms at Sr-site can be easily incorporated in SZO due to their lower formation energies. The pristine SZO exhibit a non-magnetic semiconductor nature with a band gap of 4.06 eV. Interestingly, the dopants Mn, Co, and Fe atoms alters the semiconductor nature of SZO to magnetic one with a band gap values of 1.38(↑)/1.74(↓), 2.98(↑)/0.0(↓), and 0.0(↑)/1.87(↓) for Mn-, Co–, and Fe-doped SZO. This 100 % spin-polarization near the fermi-level, confirming the half-metallic nature of the X-SZO (X = Mn, Co, Fe). Importantly, the magnetic anisotropy energy (MAE) of 1.27 meV, 1.45 meV, and 0.67 meV is estimated for Mn-, Co–, and Fe-doped SZO, respectively. Thus, the realization of MAE could pave a way to utilize Mn-, Co–, and Fe-doped SZO for applications in magnetic semiconductor devices. Optical absorption of Mn-SZO spectra exhibits blueshift upon introducing impurities and materials exhibits good absorption in the visible region. A drop in reflectivity and rise in conductivity in the high energy Ultraviolet region make these materials as potential candidate for fabrication of devices in the field of photodetectors, optoelectronic, power electronics, solar cells, photonic and photovoltaics. The ZT value is recorded 0.35, 0.45, 1.12 and 0.55 for pristine, Mn-SrZrO3, Co-SZO and Fe-SZO respectively at different temperature values. It would be ideal to perform more experimental research on the effective application of these systems in the domains of magnetic semiconductor devices and photo-electronics.

Engineering the half-metallic and magnetic semiconductor natures in gallium phosphide monolayer towards spintronic applications

In this work, magnetism engineering in the Gallium phosphide (GaP) monolayer is explored in order to create new two-dimensional (2D) spintronic materials. Pristine monolayer is a non-magnetic indirect gap semiconductor with band gap of 1.61(2.49) eV obtained from the PBE(HSE06)-based calculations. Both ionic and covalent characters form the Ga-P chemical bond, which are generated by the charge transfer and electronic hybridization, respectively. It is found that creating a single Ga vacancy magnetizes significantly GaP monolayer (VGa), where a large total magnetic moment of 2.88 μB is obtained and magnetic properties are produced mainly by P atoms around the defect site. Meanwhile, GaP monolayer is metallized under effects of single P vacancy, where the non-magnetic nature is preserved. Significant magnetization is also achieved by doping with alkali (Li and Na - LiGa and NaGa) and alkaline earth (Be and Mg - BeGa and MgGa) metals. In these cases, total magnetic moments of 2.00 and 1.00 μB are obtained, respectively. Besides, doping with S (SP) and Se (SeP) atoms induces weaker magnetization, which is reflected in smaller total magnetic moments of 0.60 and 0.96 μB, respectively. Interestingly, the half-metallicity is observed in VGa, BeGa, and MgGa systems; while LiGa, NaGa, and SeP systems exhibit the diluted magnetic semiconductor behavior. In contrast, Cl (ClP) and Br (BrP) impurities induces no magnetism in GaP monolayer. However both ClP and BrP systems have energy gap of 0.76 eV, which corresponds to a reduction of the order of 52.80% from that of pristine monolayer. Results presented herein may introduce efficient methods to modify the GaP monolayer electronic and magnetic properties, such that new multifunctional 2D materials can be created for spintronic and optoelectronic applications.

A Comprehensive Study of Cu/W Double Substitution in Strontium Manganate Ceramics for Some Device Applications

AbstractIn this communication, the synthesis and characterizations of modified strontium manganate (SrCu1/3Mn1/3W1/3O3) (SCMWO) by high‐temperature solid‐state method are reported. The structural analysis predicts a monoclinic structure with a crystallite size of 36.8 nm. The analysis of the Raman active modes reveals the presence of all the constituent atomic vibrations. The study of the ultraviolet–visible spectrum provides a bandgap energy of 1.71 eV, which may be suitable for photovoltaic applications. A Maxwell‐Wanger type of polarization effect is observed at low frequency while low dielectric loss makes the material suitable for energy storage devices. The study of the impedance plots reveals the negative temperature coefficient of resistance (NTCR) character. The activation energy increases with both frequency and temperature in the modified perovskite suggesting that conductivity of the sample increases and material characters are changing from dielectric to semiconducting. The symmetrical curves in the electrical modulus plots and shift toward higher frequency region agree with the results of the non‐Debye‐type of relaxation mechanism. The semicircular curves in the Cole–Cole plots confirm the semiconducting nature and are also well supported by the results of Nyquist plots. The studied material exhibits a semiconductor nature, which may be found suitable for energy storage device applications.

Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies

Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn much interest in the past few years. To analyze the structural and thermodynamic stability, elastic traits, optical, and thermoelectric analysis of the double perovskites K2NaGaBr6 and K2RbTlBr6, FP-LAPW technique is employed in current work. Exchange correlation effects are treated with PBE-GGA and TB-mBJ approximations. Thermodynamic stability of structures is ensured with computed phonon curves and negative formation energies. Goldsmith tolerance factor and octahedral tilting justify the cubic phase of both perovskites. Mechanical attributes justify Born’s stability criteria and double perovskites' anisotropic and ductile nature. The semiconducting nature is confirmed by electronic band structures with direct bandgap of 1.43 eV and 3 eV for K2NaGaBr6 and 1.48 eV and 2.51 eV for K2TlRbBr6 with PBE-GGA and TB-mBJ, respectively. Optical properties for K2NaGaBr6 and K2RbTlBr6 reveal significant absorption of electromagnetic waves in visible and UV regions. Furthermore, thermoelectric response for both double perovskites is computed using BoltzTraP code, which reveals their significant abilities for usage in thermoelectricity and renewable energy applications.

Computational study of stability, photovoltaic, and thermoelectric properties of new inorganic lead-free halide perovskites

Abstract Due to their rich and extraordinary properties, halide perovskites have gained attention over time for their applications in thermoelectric and solar cells. Here, several physical properties (stability, photovoltaic, and thermoelectric) of inorganic halide perovskites XZnI3 (X = Na, K, Rb, Cs) are predicted using the density functional theory (DFT) within the Wien2k code. The optimization of structural parameters has been calculated using PBE-GGA approach. The tolerance factor, Born criteria, phonon dispersion, and negative formation energy show the formation and stability of these studied materials in the ideal cubic structure. Additionally, the modified Becke-Johnson method is applied for optoelectronic and transport properties. All compounds exhibit the nature of indirect band gap semiconductors with better absorption in the visible and ultraviolet regions 10^{5} \textrm {cm}^{-1})$ ?> . The transport properties present high electrical conductivity, large Seebeck coefficient, and good (PF, ZT) factors for all these materials. Finally, all these properties of inorganic halide perovskites open up new possibilities for efficient applications in thermoelectric and solar cells.

Investigation of AcXO3 (X = Al, Ga) perovskites for energy harvesting applications: a DFT approach

Full potential linearized augmented plane wave (FP-LAPW) based computational study is presented for AcAlO3 and AcGaO3. Tolerance factor (τG) is 0.93 for AcAlO3 and 0.90 for AcGaO3 which reveal the stability of proposed perovskite oxides in cubic phase. The calculated band structures for both materials reveal the nonmagnetic semiconductive nature with energy band gaps of 3.98 and 2.75 eV for respective Al and Ga based perovskites. Total, and partial density of states (DOS) are computed for meaningful understanding of semiconducting behavior of the proposed perovskites. The partially filled O-2p and Ac-6d states are observed to lie in the vicinity of Fermi level. Furthermore, various parameters of optical spectra have also been computed to study the light matter interaction. Moreover, thermoelectric (TE) properties of both materials have been investigated by using semiclassical Boltzmann theory with constant relaxation time approximation. Calculated figure of merit (ZT) values for AcAlO3 and AcGaO3 are 0.23 and 0.20 at 800 K, respectively. Overall, computational study for titled perovskites indicate that these materials have application in UV sensors, photovoltaic and thermoelectric devices.

First-principles and experimental study to investigate structural, elastic, electronic, thermal, and optical properties of KCdCl3 metal halide perovskite crystals

In this research, we examine the structural, elastic, anisotropic, acoustic, electronic, thermo-physical, and optical properties of KCdCl3 using both the density functional theory method as well as experimental data characterizations. The x-ray diffraction and Fourier transform infrared spectroscopy showed that our synthesized sample was well crystalline (orthorhombic), and the values of the lattice parameters are closely matched those of the first principles study. The scanning electron microscopy measurements of our sample morphology and microstructure showed a high grain size. The elastic property indicates that the structure is both mechanically and dynamically stable. The band structures and the density of state computation assured the semiconducting nature of our sample. Mulliken atomic populations showed ionic and covalent bonding in these materials, which can also be said to be mechanical property. The negative value of Cauchy’s pressure indicates the presence of angular bonding in the structure. In addition, the structure has high machinability. The phase transitions and thermal breakdown of KCdCl3 were examined by thermo-gravimetric analysis, and we found weight loss occurs in three stages. UV–visible spectrophotometers assessed the optical absorption and transmittance, which suggests that KCdCl3 is a strong UV absorber that gradually rises with wavelength. While the elastic and mechanical characteristics are anisotropic, the optical parameters are almost isotropic. The high UV reflectivity (∼28.5%) shows the material may not be an efficient radiation reflector but has great photovoltaic and optoelectronics potential.

Improving Photocatalytic Performance through Incorporation of Various Cations in A-site of Double Perovskite Material (Cs0.50MA0.50)2SnI6 for Degradation of Methylene Blue Dye Pollutant under Visible Light Irradiation

In this article, undoped double perovskite materials like caesium tin iodide (Cs2SnI6), methyl ammonium tin iodide [MA2SnI6: MA denotes CH3NH3+] and mixed double perovskite material [(Cs0.50MA0.50)2SnI6] were synthesized using a wet chemical methodology. The crystal structure confirmation, optical properties, thermal properties, surface morphology and presence of elemental composition of the prepared samples using XRD, UV, TGA and FESEM-EDAX analyses were thoroughly investigated. The synthesized materials were employed as photocatalysts to degrade methylene blue dye within 120 min under visible light. An increase in the optical properties of the synthesized double perovskite materials was confirmed by ultraviolet (UV) analysis, which showed that the introduction of various cations into the perovskite material at the A-site shifted the photoluminescence (PL) emission peak to the red. TGA results demonstrated that (Cs0.50MA0.50)2SnI6 has greater thermal stability, which was confirmed by the presence of 43% of sample despite the temperature reaching almost 870 ºC. Doped double perovskite material (Cs0.50MA0.50)2SnI6 exhibited increased photocatalytic activity, with methylene blue dye degradation efficiency attaining 89% after 120 min of visible light irradiation, which is greater than pure double perovskite materials. The photocatalytic degradation of methylene blue dye is mostly facilitated by hydroxyl radicals and holes, according to a radical trapping experiment that we conducted by employing different scavengers. The results of the current work showed that doped double perovskite materials [(Cs0.50MA0.50)2SnI6] exhibit high thermal stability as well as higher photocatalytic activity than pure double perovskite materials. A possible photocatalytic reaction process is also diagrammatically using the band positions of double perovskite materials found using Mott-Schottky plots , which confirms that the synthesized double perovskite material has an N-type semiconductor nature.

Unlocking the role of 3d electrons on ferromagnetism and spin-dependent transport properties in K2GeNiX6 (X=Br, I) for spintronics and thermoelectric applications

In our quest for novel materials, we undertake a rigorous ab-initio investigation to unravel the structural stability, electronic profile, and thermoelectric properties of halide double perovskites K2GeNiX6 (X = Br, I). Our exploration commences with a meticulous evaluation of structural and thermodynamic stability, utilizing diverse metrics for comprehensive scrutiny. Subsequently, we optimize the structures using the GGA-PBE potential at the behest of the Birch-Murnaghan equation of state to identify energetically favoured configurations. The ferromagnetic phase emerges as the ground state, supported by positive Curie-Weiss constant values of 120 K for K2GeNiBr6 and 100 K for K2GeNiI6, respectively. To elucidate the precise determination of the electronic structure, we utilized the highly sophisticated TB-mBJ potential, unveiling a ferromagnetic semiconductor nature for both materials. The band structure exhibits a pronounced asymmetry, indicating the presence of spin-magnetic moments. Notably, K2GeNiBr6 and K2GeNiI6 display substantial magnetic moments of 2 μB each, primarily associated with the 3d-transition element Ni2+. Additionally, we determine the Curie temperature, disclosing substantial values of 510 K and 430 K for K2GeNiBr6 and K2GeNiI6, respectively. Our investigation extends to encompass thermodynamic parameters, considering vibrational contributions to internal energy, Helmholtz free energy, and other factors that collectively serve as indicators of thermal stability. Finally, we examine the impact of both chemical potential and temperature variations on key thermoelectric parameters, specifically the Seebeck coefficient, electrical conductivity, and the figure of merit (zT). The findings unveil a significant thermoelectric figure of merit (zT) with values of 1.00 and 0.99 for K2GeNiBr6 and K2GeNiI6, respectively. The overall comprehensive analysis underscores the substantial potential of these tailored materials in applications pertaining to semiconductor spintronics and thermoelectric devices.

Syntheses, Crystal Structures, and Electronic Structures of Quaternary Group IV-Selenide Semiconductors.

Early transition-metal chalcogenides have garnered recent attention for their optoelectronic properties for solar energy conversion. Herein, the first Zr-/Hf-chalcogenides with a main group cation, Ba9Hf3Sn2Se19 (1) and Ba8Zr2SnSe13(Se2) (2), have been synthesized. The structure of 1 is formed from isolated SnSe44- tetrahedra and distorted HfSe6 octahedra. The latter condense via face-sharing trimeric motifs that are further vertex-bridged into chains of 1∞[Hf(1)2Hf(2)Se11]10-. The structure of 2 is comprised of SnSe44- tetrahedra, Se22- dimers, and face-sharing dimers of distorted ZrSe6 octahedra. These represent the first reported examples of Hf-/Zr-chalcogenides exhibiting face-sharing octahedra with relatively short Hf-Hf and Zr-Zr distances. Their preparation in high purity is inhibited by their low thermodynamic stability, with calculations showing small calculated ΔUdec values of +7 and +9 meV atom-1 for 1 and 2, respectively. Diffuse reflectance measurements confirm the semiconducting nature of 1 with an indirect band gap of ∼1.4(1) eV. Electronic structure calculations show that the band gap absorptions arise from transitions between predominantly Se-4p valence bands and mixed Hf-5d/Sn-5p or Zr-4d/Sn-5p conduction bands. Optical absorption coefficients were calculated to be more than ∼105 cm-1 at greater than 1.8 eV. Thus, promising optical properties are demonstrated for solar energy conversion within these synthetically challenging chemical systems.

Effect of acidic and basic leachants on the synthesis of ZnO nanoparticles from Egyptian zinc ore, their optical/surface characteristics and photocatalytic performance

It is of pivotal significance to optimize the parameters affecting the extraction of metals from natural ores to convert them to value-added products. Owing to their semiconducting nature, most metal oxides, including ZnO, have various electronic, optical, and photocatalytic applications. Hence, we are investigating the leaching of Zn from Smithsonite (an Egyptian ore) using acidic/basic leaching agents (leachants). The leached salts were employed in a co-precipitation method followed by calcination to obtain crystalline ZnO nanoparticles. Both photocatalytic performance of the ZnO nanoparticles obtained from acid leaching and basic leaching were investigated toward the photodegradation of Rhodamine B dye. The ZnO(A) prepared using the acid leaching route has achieved about 5.6-fold enhancement in the dye photodegradation% and 5.3-fold enhancement in the observed rate constant compared to ZnO(B) prepared from basic leaching. Finally, the superior photocatalytic activity of the ZnO(A) is attributed to the smaller particle size, larger surface area, and existence of some defects that enhanced the photocatalytic performance.

Combined DFT and MD simulation approach for the investigation of intrinsic material properties of T-phase Rb2Se monolayer

Two-dimensional monolayers are a prime class of materials due to their extensive spectrum of applications. In the present study, the material characteristics of the 1T-Rb2Se monolayer are investigated and analysed by employing the first-principles DFT calculations. The computations of structural, electronic, bonding nature, dynamical, optical, thermoelectric, and elastic properties of the theoretically predicted 1T-Rb2Se monolayer are effectuated. The 1T-Rb2Se monolayer displays a semiconducting nature with the energy gap quantified using various exchange-correlational potentials. The phonon and CPMD was deployed for the conclusions on the dynamical and thermal stabilities. With indirect band gap and good thermal response, the material will have possible applications in photovoltaics and thermoelectrics. Positive Poisson's ratio and elastic tensors validates the elastic strength of the monolayer. The effective masses of charge carriers and its relative ratio are determined from the energy band paraboloids with the deformation potentials for the accuracy of the relaxation time. The 1T-Rb2Se is electronically, ionically, dynamically, thermally, and elastically stable that confirms its feasibility for experimental studies.

Microstructural and dielectric characteristics of the Ce-doped Bi\(_{2}\)FeMnO\(_{6}\)

A double-perovskite material Bi2FeMn0.94Ce0.06O6 (BFMCO) was synthesized by solid state reaction technique and characterized it by various techniques (structural, microstructural, dielectric, impedance and modulus properties). The material has an orthorhombic crystal structure with an average crystallite size of 52.4 nm, as revealed by X-ray diffraction data (XRD). The scanning electron microscope (SEM) image shows the presence of nano rod-shaped grains and well-defined grain boundaries in this material, with an average grain size of 21.8 µm. The Energy dispersive X-ray (EDX) analysis and color mapping confirm the purity and the composition of the material. The dielectric, impedance and modulus properties are investigated in the temperature range of 25℃ to 500℃ and frequency range of 1 kHz to 1 MHz. The material exhibits a high dielectric constant at low frequency region and a low dielectric loss, which make it a suitable candidate for better energy storage devices. The impedance study reveals the negative temperature coefficient of resistance (NTCR) behavior of the material. The modulus study indicates the non-Debye relaxation of the material. The semi-conducting nature of the material is verified by the semi-circular arcs observed in both Nyquist and Cole-Cole plots. Thermally activated conduction mechanism is confirmed from ac conductivity study.

The Pressure‐Induced Structural Stability, Mechanical, and Optoelectronic Properties of Pb2ScTaO6 Perovskite: a Density Functional Theory Study

This study provides a comprehensive analysis of the cubic double‐perovskite compound Pb2ScTaO6, exploring its structural stability, electronic, optical, and mechanical properties. The material's response to hydrostatic pressure, using density functional theory with the FP‐LAPW approach, is investigated. The analysis, validated by experimental and theoretical data, reveals Pb2ScTaO6's semiconductor nature with a bandgap of 3.129 eV, which decreases under hydrostatic pressure. Furthermore, the assessment of the material's elastic constants confirms its mechanical stability and the optical properties across ultraviolet and infrared spectra suggest potential applications in optoelectronic devices.

Electro-optic and thermoelectric reponse of SiP and SiAs for solar and thermal applications

Based on first-principles calculations, we investigated the electro-optic and thermoelectric properties of SiX (X = P, As). We find that the SiP (−0.17 eV/atom) is more favorable than SiAs (−0.12 eV/atom) due to higher formation energies. The dynamical stability is calculated from the phonon spectra, and the non-negative frequencies confirms the stable nature of SiX. Our calculated electronic band gap shows the semiconductor nature of the SiP, and SiAs with the band gap values of 2.33 eV, and 2.04 eV, respectively. Interestingly, the SiP possesses a direct band gap, which could be promising for optoelectronic devices. Additionally, we performed calculations by replacing P/As with Se atom, and observed that the semiconducting nature is alter to metallic one. The sharp peaks in the optical spectra confirms the electron transition from valance band to conduction band. The SiX (X = P, As) compound strongly absorbed light of energy 4.0 eV, which suggests it a potential candidate for solar cell applications. Furthermore, the compound exhibited the strong absorption of whole sun spectrum (ultra-violet to infra-red wave length), makes it capable for the applications in optical devices. Additionally, we have computed the thermoelectric properties using Boltztrap code. We have estimated the zT value 0.67 and 0.76 for SiP and SiAs, respectively. Both the SiAs and SiP exhibits a high zT, which could be applicable in the thermoelectric devices. Based on our calculated results, we anticipate that our studied materials could be an encouraging candidate for optical devices and thermoelectric devices.

One-pot synthesis, structural investigation, antitumor activity and molecular docking approach of two decavanadate compounds

Two bases-decavanadates coordination compounds [(C6H13N4)2][Mg(H2O)6]2[O28V10].6H2O (1) and [(C7H11N2)4][Mg(H2O)6][O28V10].4H2O (2) have been synthesized and well characterized using vibrational spectroscopy (infrared), UV–Visible analysis and single crystal X-ray diffraction technique. The formula unit, for both compounds, is composed by the decavanadate [V10O28]6−, hydrated magnesium ion, a counter anion and free water molecules. The transition metal adopts octahedral geometries in both compound (1) and (2). The existence of a multitude of hydrogen bonding interactions for both compounds provides a stable three-dimensional supramolecular structure. Optical absorption reveals a band gap energy indicating the semi-conductive nature of the compound. In this study, the cytotoxic and the anti-proliferative activities of compounds (1) and (2) on human cancer cells (U87 and MDA-MB-231) were investigated. Both compounds demonstrated dose-dependent anti-proliferative activity on U87 and MDA-MB-231 with respective IC50 values of 0.82 and 0.31 μM and 1.4 and 1.75 μM. These data provide evidence on the potential anticancer activity of [(C6H13N4)2][Mg(H2O)6]2[O28V10].6H2O and [(C7H11N2)4][Mg(H2O)2][O28V10].4H2O. Molecular docking of the compounds was also examined. Molecular docking studies were performed for both compounds against four target receptors and revealed better binding affinity with these targets in comparison to Cisplatin. Moreover, molecular docking investigations suggest that these compounds may function as potential inhibitors of proteins in brain and breast cells, exhibiting greater efficiency compared to Cisplatin.

First-Principles Analysis on the Optoelectronic, Structural, Elastic and Transport Characteristics of Novel Fluoroperovskites Cs2TlAgF6 for Green Technology

Cs-based perovskites hold immense significance in the field of green technology due to their unique properties, offering promising avenues for efficient, low-cost devices. In this theoretical work, DFT has been employed to extensively scrutinize the physical properties of double fluoroperovskites Cs2TlAgF6. The modified Becke Johnson functional was used to take exchange-correlation effects into consideration accurately. From the calculated value of formation energy, volume optimization curve, Goldsmith tolerance factor and octahedral tilting, the structural stability is demonstrated. The band structure of Cs2TlAgF6 depicts a direct bandgap of 2.21 eV, proving its semiconducting nature. This study also assessed the mechanical properties in detail, showing the ductile character of Cs2TlAgF6. A thorough examination of optical characteristics reveals the potential application in a variety of photovoltaic devices due to its strong absorption in visible region. The transport attributes are accessed through large ZT value and other thermal parameters. With its exceptional heat-to-electricity conversion properties, this material shows promise for applications in thermoelectric devices, offering a sustainable way to generate electricity from waste heat. The larger value 0.788 of ZT depicts that material exhibit sufficient potential for generating energy from waste heat.

Innovative syntheses of immobilized CuxO semiconductors grown on 3D prints and their photoelectrochemical activity for sulfamethoxazole degradation

Traditional copper oxide manufacturing processes require high energy consumption, high synthesis temperatures, and long process times. This study proposes an innovative additive manufacturing process to support immobilized copper oxide, offering greater design flexibility and customization. CuxO semiconductors were synthesized on 3D-printed substrates via the anodization process and evaluated for their effectiveness in degrading sulfamethoxazole (SMX). XRD analysis of the samples revealed the presence of both CuO and Cu2O crystalline phases, this mixture of oxides helps to expand the absorption range of visible light. The immobilized CuxO semiconductors exhibited band gaps ranging between 1.6 and 1.8 eV. Negative current densities and Mott-Schottky analysis confirmed the nature of the p-type semiconductor. Semiconductors grown by 3D printing demonstrated remarkable degradation capacity for the antibiotic sulfamethoxazole (SMX), achieving 60% degradation after 360 minutes under visible light. Kinetic degradation tends to be a first-order and zero-order model. TOC analysis further revealed the formation of reaction intermediates during SMX degradation, ultimately leading to the mineralization of the contaminant. Based on these results, we report, for the first time CuxO semiconductors grown on large 3D-printed substrates as promising photocatalysts for the degradation of emerging water pollutants. Based on these results, we report, for the first time, that CuxO semiconductors grown on large 3D-printed substrates are promising photocatalysts for the degradation of emerging water contaminants. Furthermore, it should be emphasized that the proposed method is faster and does not require subsequent thermal treatments for its functionalization, making it attractive for various industrial applications.

First-principles study of structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN2 and ZnMoN2 nitrides

This paper mainly reports structural, electronic, mechanical, optical, thermodynamic and thermoelectric properties of ternary ZnSnN2 and ZnMoN2 nitrides. Calculations are carried-out (using Wien2k software) to examine the properties of ZnSnN2 and ZnMoN2 nitrides. Both nitrides have negative formation energies confirming their structural and thermodynamic stability. Electronic band structure and DOS plots show semiconducting nature of ZnSnN2 (with a direct band gap = 0.23 eV), while semi-metallic behavior of ZnMoN2. Mechanical properties indicate the brittle behavior of both (ZnSnN2 and ZnMoN2) nitrides. Calculated mechanical properties show anisotropic behavior of ZnSnN2 and ZnMoN2 nitrides. Both nitrides show an average reflectivity of about 20–35% (in the visible region) which show their suitability to enhance light absorption in solar panels and also their use for anti-reflective coatings in optical devices. For ZnSnN2 and ZnMoN2 nitrides, thermodynamic properties are also calculated at different pressures (0–100 GPa) and at different temperatures (0–2000 K). Thermoelectric properties are calculated using Boltztrap2 code. High figure-of-merit (ZT = 2.38 of ZnSnN2 at room temperature) reflects its suitability to use in thermoelectric systems. Combination of electronic optical and thermoelectric properties indicate that the ZnSnN2 and ZnMoN2 nitrides have great potential for use in electronic, optical and thermoelectric devices.