Generation of Functional Lentoid Bodies from Human-Induced Pluripotent Stem Cells.

The pathological mechanisms of cataract remain largely unknown due to the lack of appropriate in vitro cellular models. We developed a stable in vitro system, namely, a "fried egg" differentiation method to generate functional lentoid bodies (LBs) from induced pluripotent stem cells (iPSCs). The iPSCs-derived LBs exhibited crystalline lens-like morphology and a transparent structure, and expressed lens-specific markers. TEM examination and optical analysis further demonstrated that it has the same cell arrangement structure and magnifying ability as lens.

First principles study of BN triphenylene-graphdiyne monolayer and bilayer structures with varying C-chain lengths: insights into optical behavior.

First-principles calculations engaging density functional theory (DFT) are employed to systematically study the optical characteristics of monolayer and bilayer boron nitride (BN) triphenylene-graphdiyne (Tp-BNyne) structures featuring varying lengths of C-chains. The thermal stability of Tp-BNyne structures at temperatures up to 1000 K is verified. The weak van der Waals interactions due to the small binding energies and significant interlayer distances maintain the cohesion between the layers. The investigation revealed that all Tp-BNyne structures under examination exhibit semiconductor behavior with a band gap in the range of 0.97-2.74 eV. The bilayer configurations demonstrated a narrower energy band gap in comparison to the monolayer ones. Increasing the length of C-chains leads to a reduction in the energy band gap. Delving into the optical behavior of Tp-BNyne structures under photon incidence with parallel and perpendicular polarizations, a distinct anisotropy in the optical characteristics of Tp-BNyne is revealed. The static dielectric constant increases and the optical band gap decreases with increasing C-chain length. The absorption coefficients of monolayer and bilayer Tp-BNyne structures, on the order of 107/m, demonstrate that these sheets can effectively absorb light in the visible and ultraviolet regions. These findings present Tp-BNyne sheets as promising candidates for use in photovoltaic devices to convert sunlight into electrical current, as well as for designing optical devices for ultraviolet protection. Additionally, Tp-BNyne structures are transparent materials, especially in the high-energy range.

The structural, electronic, optical, thermoelectric, and magnetic properties of the Perovskite PrFeO3: DFT and Monte Carlo simulations.

CONTEXT: Nowadays, Perovskite materials with diverse compositions and structures have garnered significant attention for their potential applications across various industrial and technological fields. Here, we investigated the structural, electronic, optical, thermodynamic, thermoelectric, and magnetic properties of perovskite PrFeO3 using density functional theory and Monte Carlo simulations. The optimization results demonstrate that the ferromagnetic phase is more stable than the antiferromagnetic phase. Under the GGA + SOC + U and GGA + mBJ approaches, the electronic results of the PrFeO3 compound expose the half-metallic and magnetic behavior. It was also demonstrated that introducing dilatation strain can effectively enhance both the mechanical and thermal stability of PrFeO3. Additionally, the optical properties show that this material has potential uses for solar cells because of its capacity to absorb light in the ultraviolet (UV) spectrum. The maximum values of the Seebeck coefficient reach 90 µV/K at 1000 K, indicating the potential of PrFeO3 as an efficient thermoelectric material. The magnetic properties exhibit a first transition of spin reorientation (TSR) at 171.44 K, followed by a second-order transition at 707.15 K. This investigation provides valuable insights into the unstudied aspect of Perovskite PrFeO3. METHODS: To carry out this investigation, we employed the density functional theory (DFT) implemented in the Wien2k package. To determine the exchange-correlation potential, we utilized the GGA-PBE (Perdew, Burke, and Ernzerhof) approach. The SOC was included based on the second-variational method using scalar relativistic wavefunctions, and electron-electron Coulomb interactions for Fe and Pr are considered in the rotationally invariant way GGA + SOC + U. In this paper, the effective parameter Ueff = U - J was adopted, where U and J stand for the Coulomb and exchange parameters, respectively. Also, we opted for the modified Becke-Johnson potential (mBJ) for comparison. The thermodynamic properties are obtained using the quasi-harmonic Debye model via Gibbs2 software programs. For the calculation of thermoelectric coefficients, a combination of first-principles band structure calculations and the Boltzmann transport theory within the rigid band approximation (RBA) and the constant scattering time approximation (CSTA) was employed, utilizing the BoltzTrap code. Subsequently, we delve into the magneto-caloric and magnetic properties by employing Monte Carlo simulations.

Impact of scattering phase function and polarization on the accuracy of diffuse and sub-diffuse spatial frequency domain imaging.

Significance: Although spatial frequency domain imaging (SFDI) has been well characterized under diffuse optical conditions, tissue measurements made outside the diffuse regime can provide new diagnostic information. Before such measurements can become clinically relevant, however, the behavior of sub-diffuse SFDI and its effect on the accuracy of derived tissue parameters must be assessed. Aim: We aim to characterize the impact that both the assumed scattering phase function (SPF) and the polarization state of the illumination light source have on the accuracy of SFDI-derived optical properties when operating under diffuse or sub-diffuse conditions, respectively. Approach: Through the use of a set of well-characterized optical phantoms, SFDI accuracy was assessed at four wavelengths (395, 545, 625, and 850 nm) and two different spatial frequencies (0.3 and 1.0 mm - 1 ), which provided a broad range of diffuse and sub-diffuse conditions, using three different SPFs. To determine the effects of polarization, the SFDI accuracy was assessed using both unpolarized and cross-polarized illumination. Results: It was found that the assumed SPF has a direct and significant impact on the accuracy of the SFDI-derived optical properties, with the best choice of SPF being dictated by the polarization state. As unpolarized SFDI retains the sub-diffuse portion of the signal, optical properties were found to be more accurate when using the full SPF that includes forward and backscattering components. By contrast, cross-polarized SFDI yielded accurate optical properties when using a forward-scattering SPF, matching the behavior of cross-polarization to attenuate the immediate backscattering of sub-diffuse reflectance. Using the correct pairings of SPF and polarization enabled using a reflectance standard, instead of a more subjective phantom, as the reference measurement. Conclusions: These results provide the foundation for a more thorough understanding of SFDI and enable new applications of this technology in which sub-diffuse conditions dominate (e.g., µ a ≮ µ s ' ) or high spatial frequencies are required.

Reconstruction of Optical Properties in Turbid Media: Omitting the Need of the Collimated Transmission for an Integrating Sphere Setup.

Currently, the most reliable approach to reconstruct optical properties, namely absorption coefficient, reduced scattering coefficient, scattering coefficient and asymmetry factor, of turbid media is through inverse Monte Carlo simulation. To determine these optical properties, three measurements are required: total transmission, total reflection and collimated transmission. However, the accurate determination of the collimated transmission is very difficult. To overcome the difficulty of measuring the collimated transmission, it is proposed to measure the total transmission and total reflection of the same sample with two different thicknesses instead. To prove this alternative solution, machine learning is used to prove that the repeated measurement for two different thicknesses carries all the necessary information. As a result, all four optical properties can be measured with high accuracy, particularly for interpolation problems where the test data fall within the range of the training data. For extrapolation problems, high accuracy can be achieved in the determination of at least the absorption coefficient, reduced scattering coefficient and scattering coefficient. Hence, these results allow that in the future, an easier and therefore more precise reconstruction of the optical properties is possible, potentially even with inverse Monte Carlo simulations as the current standard.

The Influence of High-Energy Milling on the Phase Formation, Structural, and Photoluminescent Properties of CaWO4 Nanoparticles.

CaWO4 nanoparticles were obtained by facile mechanochemical synthesis at room temperature, applying two different milling speeds. Additionally, a solid-state reaction was employed to assess the phase composition, structural, and optical characteristics of CaWO4. The samples were analyzed by X-ray diffraction (XRD), transition electron microscopy (TEM), and Raman, infrared (IR), ultraviolet-visible (UV-Vis) reflectance, and photoluminescence (PL) spectroscopies. The phase formation of CaWO4 was achieved after 1 and 5 h of applied milling speeds of 850 and 500 rpm, respectively. CaWO4 was also obtained after heat treatment at 900 °C for 12 h. TEM and X-ray analyses were used to calculate the average crystallite and grain size. The Raman and infrared spectroscopies revealed the main vibrations of the WO4 groups and indicated that more distorted structural units were formed when the compound was synthesized by the solid-state method. The calculated value of the optical band gap of CaWO4 significantly increased from 2.67 eV to 4.53 eV at lower and higher milling speeds, respectively. The determined optical band gap of CaWO4, prepared by a solid-state reaction, was 5.36 eV. Blue emission at 425 (422) nm was observed for all samples under an excitation wavelength of 230 nm. CaWO4 synthesized by the solid-state method had the highest emission intensity. It was established that the intensity of the PL peak depended on two factors: the morphology of the particles and the crystallite sizes. The calculated color coordinates of the CaWO4 samples were located in the blue region of the CIE diagram. This work demonstrates that materials with optical properties can be obtained simply and affordably using the mechanochemical method.

Effect of Mn2+doping and DDAB-assisted postpassivation on the structural and optical properties of CsPb(Cl/Br)3halide perovskite nanocrystals.

Cesium lead halide perovskite (CsPbX3; X = Cl, Br, I) nanocrystals showing intense band-edge emission and high photoluminescence quantum yield are known to be a potential candidate for application in optoelectronic devices. However, controlling toxicity due to the presence of Pb2+in lead-based halide perovskites is a major challenge for the environment that needs to be tackled cautiously. In this work, we have partially replaced Pb2+with Mn2+ions in the CsPb(Cl/Br)3nanocrystals and investigated their impact on the structural and optical properties. The Rietveld refinement shows that CsPbCl2Br nanocrystals possess a cubic crystal structure withPm3̅mspace group, the Mn2+doping results in the contraction of the unit cell. The CsPb(Cl/Br)3: Mn nanocrystals show a substantial change in the optical properties with an additional emission band at ∼588 nm through a d-d transition, changing the emission color from blue to pink. Here, a didodecyldimethylammonium bromide (DDAB) ligand that triggers both anion and ligand exchange in the CsPb(Cl/Br)3: Mn nanocrystals have been used to regulate the exchange reaction and tune the emission color of halide perovskites by changing the peak position and the PL intensities of band-edge and Mn2+defect states. We have also shown that oleic acid helps in the desorption of oleylamine capping from the CsPb(Cl/Br)3: Mn nanocrystal surfaces and DDAB, resulting in the substitution of Cl-with Br-as well as provides capping with shorter branched length ligand which led to increase in the overall PL intensity by many folds.

Emerging 2D nanoscale metal oxide sensor: semiconducting CeO2nano-sheets for enhanced formaldehyde vapor sensing.

Herein, we fabricated nanoscale 2D CeO2sheet structure to develop a stable resistive gas sensor for detection of low concentration (ppm) level formaldehyde vapors. The fabricated CeO2nanosheets (NSs) showed an optical band gap of 3.53 eV and cubic fluorite crystal structure with enriched defect states. The formation of 2D NSs with well crystalline phases is clearly observed from high-resolution transmission electron microscope (HRTEM) images. The NSs have been shown tremendous blue-green emission related to large oxygen defects. A VOC sensing device based on fabricated two-dimensional NSs has been developed for the sensing of different VOCs. The device showed better sensing for formaldehyde compared with other VOCs (2-propanol, methanol, ethanol, and toluene). The response was found to be 4.35, with the response and recovery time of 71 s and 310 s, respectively. The device showed an increment of the recovery time (71 s to 100 s) with the decrement of the formaldehyde ppm (100 ppm to 20 ppm). Theoretical fittings provided the detection limit of formaldehyde ≈8.86 ± 0.45 ppm with sensitivity of 0.56 ± 0.05 ppm-1. The sensor device showed good reproducibility with excellent stability over the study period of 135 d, with a deviation of 1.8% for 100 ppm formaldehyde. The average size of the NSs (≈24 nm) calculated from HRTEM observation showed lower value than the calculated Debye length (≈44 nm) of the charge accumulation during VOCs sensing. Different defect states, interstitial and surface states in the CeO2NSs as observed from the Raman spectrum and emission spectrum are responsible for the formaldehyde sensing. This work offers an insight into 2D semiconductor-based oxide material for highly sensitive and stable formaldehyde sensors.

Effect of N2 reactive gas flow rate on the structural, optical and wettability properties of silicon carbon oxynitride thin films.

In the current research, the silicon carbon oxynitride (SiCON) thin film was deposited on the silicon (Si) substrate by radio frequency (RF) reactive magnetron sputtering method. To comprehensively assess the impact of nitrogen flux rate on thin film characteristics, a suite of advanced analytical methods was utilized. The GIXRD analysis confirmed that the SiCON thin film is amorphous in structure. Additionally, Raman spectroscopy detected no graphite nanocrystals within the film. Ellipsometry measurements further showed that the refractive index of the thin films rises with increased nitrogen flux in the reactive gas, indicating a direct correlation between nitrogen concentration during deposition and optical properties. Based on the designs made with McLeod's software, the amount of reflection can be reduced up to 5.7 % at the wavelength of 4 µm and up to 8.5 % in the wavelength range of 3-5 µm for an optimal thickness thin film. The atomic force microscopy (AFM) examination revealed that the surface roughness of the thin films decreases as the nitrogen flux in the reactive gas mixture increases. Additionally, measurements of the water contact angle (WCA) indicated that the SiCON thin films exhibit a hydrophilic state.

Strain-Induced Structural Rearrangement Towards a White-Light-Emitting Adamantane-Type Cluster Dimer.

Group 14/16 adamantane-type hybrid clusters of the type [(RT)4E6] (T = group 14 element, E = group 16 element, R = organic group) have been reported to emit white-light when irradiated in an amorphous state with a continuous-wave (CW) infrared laser diode. This effect is enhanced if the cluster core is varied from a binary to a more complex composition. To further explore this phenomenon, we synthesized clusters with a multinary R/R'-T/T'-E/E' composition, including isolobal replacement of E with CH2, in [(2-NpSi){CH2Sn(S)Ph}3] (1, Np = naphthyl). When expanding one of the CH2 moieties to a C2H4 group, thus generating a R/R'-T/T'-E/E'/E'' cluster composition, we unexpectedly observed a dimerization of the initially formed, yet non-isolable adamantane-like cluster [(2-NpSi){CH2Sn(S)Ph}2{C2H4Sn(S)Ph}] (2) to [(2-NpSi){CH2Sn(S)Ph}2{C2H4Sn(S)Ph}]2 (3), exhibiting a heretofore unprecedented cluster architecture. Both monomeric 1 and dimeric 3, show white-light emission as thin films. The nonlinear optical response of the compounds was also modelled with DFT methods.

Synthesis and improved optical, electrical, and dielectric properties of PEO/PVA/CuCo2O4 nanocomposites.

This study investigates the development of novel nanocomposite films based on a blend of polyethylene oxide (PEO) and polyvinyl alcohol (PVA) loaded with varying weight percentages of copper cobaltite nanoparticles (CuCo2O4 NPs). The primary objective was to fabricate these nanocomposites using a solution casting technique and explore the influence of CuCo2O4 content on their structural, optical, electrical, and dielectric properties. Spinel-type CuCo2O4 NPs were synthesized via the hydrothermal method and incorporated into the PEO/PVA blend. X-ray diffraction (XRD) analysis revealed the transformation of the polymer matrix towards an amorphous state with increasing CuCo2O4 content. UV-Vis spectroscopy studies demonstrated a decrease in both the direct and indirect band gaps of the nanocomposites, suggesting potential applications in optoelectronic devices. Impedance spectroscopy measurements revealed a significant enhancement in ionic conductivity (three orders of magnitude higher than the pristine blend) for the nanocomposite film containing 1.8 wt% CuCo2O4. The real permittivity (ε') and imaginary permittivity (ε″) of the polymer nanocomposites exhibited a decrease with increasing frequency due to the interplay of various polarization mechanisms. Notably, incorporating 1.8 wt% CuCo2O4 nanoparticles led to a remarkable improvement in energy density compared to the pristine blend. Additionally, a significant decrease in the potential barrier was observed. These findings demonstrate the successful fabrication of PEO/PVA-CuCo2O4 nanocomposite films with enhanced optical, electrical, and dielectric properties. The observed improvements suggest promising applications for these materials in energy storage devices and potentially in optoelectronic devices like light-emitting diodes.

Chalcogen Doping in SnO2: A DFT Investigation of Optical and Electronic Properties for Enhanced Photocatalytic Applications.

Tin dioxide (SnO2) is an important transparent conductive oxide (TCO), highly desirable for its use in various technologies due to its earth abundance and non-toxicity. It is studied for applications such as photocatalysis, energy harvesting, energy storage, LEDs, and photovoltaics as an electron transport layer. Elemental doping has been an established method to tune its band gap, increase conductivity, passivate defects, etc. In this study, we apply density functional theory (DFT) calculations to examine the electronic and optical properties of SnO2 when doped with members of the oxygen family, namely S, Se, and Te. By calculating defect formation energies, we find that S doping is energetically favourable in the oxygen substitutional position, whereas Se and Te prefer the Sn substitutional site. We show that S and Se substitutional doping leads to near gap states and can be an effective way to reduce the band gap, which results in an increased absorbance in the optical part of the spectrum, leading to improved photocatalytic activity, whereas Te doping results in several mid-gap states.

Enhanced Multifaceted Properties of Nanoscale Metallic Multilayer Composites.

This study explored the fascinating field of high-performance nanoscale metallic multilayer composites, focusing on their magnetic, optical, and radiation tolerance properties, as well as their thermal and electrical properties. In general, nanoscale metallic multilayer composites have a wide range of outstanding properties, which differ greatly from those observed in monolithic films. Their exceptional properties are primarily due to the large number of interfaces and nanoscale layer thicknesses. Through a comprehensive review of existing literature and experimental data, this paper highlights the remarkable performance enhancements achieved by the precise control of layer thicknesses and interfaces in these composites. Furthermore, it will discuss the underlying mechanisms responsible for their exceptional properties and provide insights into future research directions in this rapidly evolving field. Many studies have investigated these materials, focusing on their magnetic, mechanical, optical, or radiation-tolerance properties. This paper summarizes the findings in each area, including a description of the general attributes, the adopted synthesis methods, and the most common characterization techniques used. The paper also covers related experimental data, as well as existing and promising applications. The paper also covers other phenomena of interest, such as thermal stability studies, self-propagating reactions, and the progression from nanomultilayers to amorphous and/or crystalline alloys. Finally, the paper discusses challenges and future perspectives relating to nanomaterials. Overall, this paper is a valuable resource for researchers and engineers interested in harnessing the full potential of nanoscale metallic multilayer composites for advanced technological applications.

Single CsPbBr3 Perovskite Microcrystals: From Microcubes to Microrods with Improved Crystallinity and Green Emission.

All-inorganic perovskite materials are promising in optoelectronics, but their morphology is a key parameter for achieving high device efficiency. We prepared CsPbBr3 perovskite microcrystals with different shapes grown directly on planar substrate by conventional drop casting. We observed the formation of CsPbBr3 microcubes on bare indium tin oxide (ITO)-coated glass. Interestingly, with the same technique, CsPbBr3 microrods were obtained on (3-Aminopropyl) triethoxysilane (APTES)-modified ITO-glass, which we ascribe to the modification of formation kinetics. The obtained microcrystals exhibit an orthorhombic structure. A green photoluminescence (PL) emission is revealed from the CsPbBr3 microrods. Contact angle measurements, Fourier-transform infrared and PL spectroscopies confirmed that APTES linked successfully to the ITO-glass substrate. We propose a qualitative mechanism to explain the anisotropic growth. The microrods exhibited improved PL and a slower PL lifetime compared to the microcubes, likely due to the diminished occurrence of defects. This work demonstrates the importance of the substrate surface to control the growth of perovskite single crystals and to boost the radiative recombination in view of high-performance optoelectronic devices.

Impact of Heat Treatment on the Structural, Optical, Magnetic and Photocatalytic Properties of Nickel Oxide Nanoparticles.

The precursor nanoparticles of nickel hydroxide (Ni(OH)2) and nickel oxide (NiO) were successfully converted into the latter by the reaction of nickel chloride with hydrazine at ambient temperature. (TGA) and (DSC) were adapted for annealing the precursor products at different annealing temperatures (210, 285, 350, 390, 425, and 450 °C). XRD, TEM, and UV-VIS absorption spectroscopy were used to characterize the products. Both the band edge and energy gap values decrease with increasing annealing temperatures. Hysteresis loops are visible in the M-H curves of annealed (350 °C and 390 °C) precursor NiO NPs, indicating the presence of ferromagnetic Ni domains. However, NiO nanoparticles annealed at higher temperatures (425 °C and 450 °C) had a straight M-H curve, indicating paramagnetic properties. NiO NPs were used to study photocatalysis in the degradation of the MB dye. As annealing temperatures increased, the catalyst caused the degradation of MB. The sample that was annealed at 450 °C, however, exhibits the maximum photocatalytic activity, reaching up to 72.4% after being exposed to visible light. In other words, it was discovered that as the catalyst's annealing temperature rose, so did the rate of MB's photocatalytic degradation.

First-principles study of the structure, electronic and optical properties of monolayer ZrX3 (X = S, Se, Te).

CONTEXT AND RESULTS: The structure, electronic and optical properties of single-layer transition metallic chalcogenides ZrX3 (X = S, Se, Te) have been studied by density functional theory. The electron energy dispersion curve shows that ZrX3 has semiconductor properties, in which the conduction band is mainly contributed by the correlated states of the Zr-d orbital, and the valence band is mainly contributed by the correlated states of the X-p orbital. It is found that b-axis and biaxial strain have great influence on the bandgap and the shift of density of states is also large. At the same time, the peak value of density of states increases greatly when biaxial strain is applied. It is of guiding significance for selecting suitable substrates to prepare two-dimensional ZrX3 materials to study their electronic properties. The calculation of optical constants confirms that ZrX3 has strong optical anisotropy. In the visible range, the light absorption efficiency of ZrX3 in the direction of electric field polarization [100] is higher than that in the direction of [010]. The reflectance spectral results show that ZrS3 and ZrSe3 in the [100] directions have the highest reflectance, and ZrTe3 in the [010] direction has the highest reflectance, even in the long electromagnetic radiation range (up to 10 eV), which is of great significance for the construction of visible optical devices. COMPUTATIONAL METHOD: All computations have been carried out based on density functional theory (DFT) as implemented in the CASTEP code. The pseudo-potential is adopted by the norm conserving, and the exchange correlation functional is adopted by the Perdew-Burke-Ernzerhof in local generalized gradient approximation (GGA).

High-throughput screening on optoelectronic properties of two-dimensional InN/GaN heterostructure from first principles.

CONTEXT: A novel 2D InN/GaN lateral heterostructure (LHT) was simulated by stitching monolayer of 2D InN and monolayer of 2D GaN. The structural stability, electronic structure, and optical properties were systematically investigated using first-principle calculations and by considering the effects of strain. The results indicated that the designed heterostructure has a direct bandgap of 2.26 eV which is further affected by applied biaxial strain. The bandgap of 2D InN/GaN lateral heterostructure decreases with the increase in biaxial strain, and tensile strain triggers a direct-to-indirect energy gap changeover at + 6%. Additionally, under compressive strain, heterostructure remains a direct bandgap semiconductor. Furthermore, the strain significantly affects the optical characteristics of lateral heterostructure. It has been noticed that the first optical absorption peak moves from 2.51 eV (ɛ = - 4%) to 1.40 eV (ɛ = 10%). Therefore, 2D InN/GaN lateral heterostructure provides an approachable way for utilizing in optoelectronic devices through the creation of in-plane lateral heterostructures. METHODS: We performed all the computations using a self-consistent method based upon density functional theory. We used the PBEsol functional in the GGA to account for the exchange-correlation effects. We introduced a 10-Å vacuum region in the z-direction to avoid interaction between periodic images. We considered non-negligible weak dispersion correction in the lateral heterostructure using Grimme's DFT-D3 approach. In this study, we also computed the electrical and optical properties employing the local modified Becke-Johnson (lmBJ) exchange potential under meta-GGA functional to obtain more precise results.

Tailoring structural and optical properties of Cu(II)-induced MgAl2O4 nanoparticles and their response to toxic dyes under solar illumination.

Worldwide environmental challenges pose critical problems with the growth of the global economy. Addressing these issues requires the development of an eco-friendly and sustainable catalyst for degrading organic dye pollutants. In this study, copper-doped magnesium aluminates (CuxMg1-xAl2O4) with x = 0.0-0.8 were synthesized using a citrate-based combustion route. The inclusion of Cu(II) significantly impacted the structural, microstructural, optical, and photocatalytic activity of the catalyst. Rietveld analysis of X-ray diffraction powder profiles revealed single-phase spinels crystallized in the face-centered cubic unit cell with Fd 3 ¯ m space group. Chemical states of the ions, surface morphology, and elemental investigation were analyzed by X-ray photoelectron spectroscopy, field-emission scanning electron microscopy, and energy-dispersive X-ray spectroscopy, respectively. UV-visible and diffuse reflectance spectroscopies confirmed the reduction of the band gap due to Cu(II) doping, validated by first-principle investigations using the WIEN2k code. The catalyst with x = 0.8 showed higher photocatalytic efficacy (90% and 93%) for removing two azo organic dye pollutants, rhodamine B and methyl orange, respectively, within 120 min. Degradation kinetics followed a pseudo-first-order mechanism. The doped (0.8) sample was structurally and morphologically stable and reusable under visible irradiation, retaining performance after three runs. Scavenger studies confirmed hydroxyl and superoxide radicals' involvement in the degradation. This work presents an effective approach to enhancing CuxMg1-xAl2O4 catalysts' photodegradation performance, with potential applications in pharmaceuticals and wastewater remediation.

Assessment of optical properties and Monte-Carlo based simulation of light propagation in citrus infected by Penicillium italicum.

This original work investigated the optical properties and Monte-Carlo (MC) based simulation of light propagation in the flavedo of Nanfeng tangerine (NF) and Gannan navel orange (GN) infected by Penicillium italicum. The increase of absorption coefficient (µa) at around 482 nm and the decrease at around 675 nm were both observed in infected NF and GN during storage, indicating the accumulation of carotenoids and loss of chlorophyll. Particularly, the µa in NF varied more intensively than GN, but the limited differences of reduced scattering coefficient (µs') were detected while postharvest infection. Besides, MC simulation of light propagation indicated that the photon packets weight and penetration depth at 482 nm in NF were reduced more than in GN flavedo, while there were almost no changes at the relatively low absorption wavelength of 926 nm. The simulated absorption energy at 482 nm in NF and GN presented more changes than those at 675 nm during infection, thus could provide better detection of citrus diseases. Furthermore, PLS-DA models can discriminate healthy and infected citrus, with the accuracy of 95.24 % for NF and 98.67 % for GN, respectively. Consequently, these results can provide theoretical fundamentals to improve modelling prediction robustness and accuracy.

Pressure induced mechanical, elastic, and optoelectronic characteristics of Cd0.75Zn0.25Se alloy.

The change in composition and pressure, both of which lead to new desired properties by altering the structure, is particularly important for improving device performance. Given this, we focused here on the mechanical, elastic, and optoelectronic characteristics of the Cd0.75Zn0.25Se alloy using density functional theory at various pressures from 0 GPa to 20 GPa. It is found that the bulk modulus of the material rises with increasing pressure and exhibits mechanical stability as well as cubic symmetry. In addition, the increased pressure leads to a rise in the direct bandgap energy of the material from 2.03 eV to 2.48 eV. The absorption coefficient of the alloy also increases as the pressure increases, where the effective range of absorption covers the broad spectrum of light in the visible range from orange to cyan. This is due to the electronic transitions caused by the altered pressure. The optical parameters, including optical conductivity, extinction coefficient, reflection, and refractive index, are also analyzed under the influence of pressure. Based on this research, effective applications of the Cd substituted Zn-chalcogenides (CdZnSe) alloys in the fields of optoelectronics and photovoltaics are outlined, especially concerning fabricating solar cells, photonic devices, and pressure sensors for space technology.