eV Band Gap Research Articles

Recrystallizing Sputtered NiOx for Improved Hole Extraction in Perovskite/Silicon Tandem Solar Cells

AbstractSputtering nickel oxide (NiOx) is a production‐line‐compatible route for depositing hole transport layers (HTL) in perovskite/silicon tandem solar cells. However, this technique often results in films with low crystallinity and structural flaws, which can impair electronic conductivity. Additionally, the complex surface chemistry and inadequate Ni3+/Ni2+ ratio impede the effective binding of self‐assembled monolayers (SAMs), affecting hole extraction at the perovskite/HTL interface. Herein, these issues are addressed using a recrystallization strategy by treating sputtered NiOx thin films with sodium periodate (NaIO4), an industrially available oxidant. This treatment improved crystallinity and increased the Ni3+/Ni2+ ratio, resulting in a higher content of nickel oxyhydroxide. These enhancements strengthened the SAM's anchoring capability on NiOx and improved the hole extraction at the perovskite/HTL interface. Moreover, the NaIO4 treatment facilitated Na+ diffusion within the perovskite layer and minimized phase separation, thus improving device stability. As a result, single‐junction perovskite solar cells with a 1.68 eV bandgap achieve a power conversion efficiency (PCE) of 23.22% for an area of 0.12 cm2. Perovskite/silicon tandem cells with an area of 1 cm2 reached a PCE of 30.48%. Encapsulated tandem devices retained 95% of their initial PCE after 300 h of maximum power point tracking under 1‐sun illumination at 25 °C.

Electronic structure, phonons, and born effective charges in CuLaO2: A first-principles study

This study presents a first-principles investigation of the structural, electronic, dielectric, and dynamical properties of CuLaO2 in its rhombohedral delafossite phase using density functional theory. Our analysis reveals that CuLaO2 is a stable indirect band gap semiconductor with a 2.35 eV band gap, showing significant Cu (3d, 4s) and O (2p) orbital hybridization. Phonon dispersion calculations confirm dynamical stability with no imaginary frequencies, and the material exhibits anisotropic dielectric behavior due to mixed ionic-covalent bonding. These findings suggest that CuLaO2 has potential applications in optoelectronics and energy technologies, providing a theoretical basis for future experimental validation.

Regulation of Wide Bandgap Perovskite by Rubidium Thiocyanate for Efficient Silicon/Perovskite Tandem Solar Cells.

Developing high-quality wide bandgap (WBG) perovskites with ≈1.7eV bandgap (Eg) is critical to couple with silicon and create efficient silicon/perovskite tandem devices. The sufferings of large open-circuit voltage (VOC) loss and unstable power output under operation continuously highlight the criticality to fully develop high-quality WBG perovskite films. In this study, rubidium and thiocyanate as additive regulators in WBG perovskites are incorporated, significantly reducing non-radiative recombination, ion-migration, and phase segregation. The optimized 1.66 eV Eg perovskite solar cells achieved state-of-art 1.3V VOC (0.36V deficit), and delivered a stabilized power conversion efficiency of 24.3%, along with good device stability (20% degradation (T80) after over 994h of operation under 1 sun at ≈65°C). When integrated with a flat front side silicon cell, silicon/perovskite two-terminal tandem device (30% efficient) is obtained with a 1.97V VOC, and T90 operational lifetime of more than 600h at room temperature.

Probing the structural, mechanical, electro-magnetic, thermodynamic and thermoelectric properties of inner-transition based RaXO3 (X: Pr and U) cubic perovskites via first principle calculations

Here, we present ab-initio calculations of the structural, mechanical, electronic, magnetic, thermodynamic and thermoelectric properties of two radium-based perovskites by using density functional theory. These compounds are cubic in nature. Computation of tolerance factor, structural optimization by using the equation of state assures the stability of the materials. Further, we have checked the mechanical stability of the materials by computing the different mechanical parameters. The observed data of B/G and Cauchy pressure for the present materials reveals the ductile nature. The spin polarized band structures and density of states illustrate the half-metallic nature of these materials with the band gap of (3.74 and 4.80) eV in spin down channel for RaPrO3 and RaUO3 alloys respectively. The total magnetic moments calculated via GGA and mBJ approximations were found to be integral in nature (1 and 2) μB, for RaPrO3 and RaUO3 alloys respectively which also is an indication of the half-metallic character of these materials. The effect of temperature and pressure on the different thermodynamic properties like the specific heat capacity, thermal expansion and Gruneisen parameter were studied using the quasi-harmonic Debye model. Finally, we have speculated the temperature dependent thermoelectric properties in terms of Seebeck coefficient, electrical conductivity, thermal conductivity and power factor. The summed -up properties suggest the applications of these materials in thermoelectrics, spintronics and thermoelectric generators outlooks.

Development of photoactive ZnS-SiO2 composites on biogenic silica matrix for organic pollutant degradation.

Sulfide ZnS-SiO2 composite photocatalysts with biogenic silica matrix were prepared by sol-gel method based on wet gel and xerogel. FT-IR, SEM, XRD, EDXRF, UV-Vis, and XPS methods were systematically used to characterize the obtained materials. The use of support allowed to obtain stable porous (SBET = 79-105 m2g-1; Vpore = 0.25-0.17 cm3·g-1) ZnS-SiO2 photocatalysts in aqueous solutions. Zn2+ content in methyl orange solution after its degradation was 0.4 MPC. ZnS-SiO2 composites had 3.68-3.70eV band gap. The obtained materials were photoactive under different irradiation conditions (sunlight, UV-light, Xenon light, visible light) due to effective separation of charge carriers (e- and h+). Methyl orange degradation degree under UV light excitation was 35-88%, under sunlight - 11-30%. ZnS-SiO2 composite synthesized using silica xerogel showed a greater photoactivity due to a presence of cone-shaped or cylindrical pores with one open end in its structure and a higher content of ZnS photoactive component. A comparative study of photocatalytic performance of methyl orange degradation by ZnS-SiO2 under UV irradiation was investigated using radical scavengers. •O2- was main active species during MO degradation under UV irradiation, and electrons played additional role during the photocatalytic process.

Highly Durable Inverted Inorganic Perovskite/Organic Tandem Solar Cells Enabled by Multifunctional Additives

AbstractInverted perovskite/organic tandem solar cells (P/O TSCs) suffer from poor long‐term device stability due to halide segregation in organic–inorganic hybrid wide‐band gap (WBG) perovskites, which hinders their practical deployment. Therefore, developing all‐inorganic WBG perovskites for incorporation into P/O TSCs is a promising strategy because of their superior stability under continuous illumination. However, these inorganic WBG perovskites also face some critical issues, including rapid crystallization, phase instability, and large energy loss, etc. To tackle these issues, two multifunctional additives based on 9,10‐anthraquinone‐2‐sulfonic acid (AQS) are developed to regulate the perovskite crystallization by mediating the intermediate phases and suppress the halide segregation through the redox‐shuttle effect. By coupling with organic cations having the desirable functional groups and dipole moments, these additives can effectively passivate the defects and adjust the alignment of interface energy levels. Consequently, a record Voc approaching 1.3 V with high power conversion efficiency (PCE) of 18.59 % could be achieved in a 1.78 eV band gap single‐junction inverted all‐inorganic PSC. More importantly, the P/O TSC derived from this cell demonstrates a T90 lifetime of 1000 h under continuous operation, presenting the most stable P/O TSCs reported so far.

Highly Durable Inverted Inorganic Perovskite/Organic Tandem Solar Cells Enabled by Multifunctional Additives.

Inverted perovskite/organic tandem solar cells (P/O TSCs) suffer from poor long-term device stability due to halide segregation in organic-inorganic hybrid wide-band gap (WBG) perovskites, which hinders their practical deployment. Therefore, developing all-inorganic WBG perovskites for incorporation into P/O TSCs is a promising strategy because of their superior stability under continuous illumination. However, these inorganic WBG perovskites also face some critical issues, including rapid crystallization, phase instability, and large energy loss, etc. To tackle these issues, two multifunctional additives based on 9,10-anthraquinone-2-sulfonic acid (AQS) are developed to regulate the perovskite crystallization by mediating the intermediate phases and suppress the halide segregation through the redox-shuttle effect. By coupling with organic cations having the desirable functional groups and dipole moments, these additives can effectively passivate the defects and adjust the alignment of interface energy levels. Consequently, a record Voc approaching 1.3 V with high power conversion efficiency (PCE) of 18.59 % could be achieved in a 1.78 eV band gap single-junction inverted all-inorganic PSC. More importantly, the P/O TSC derived from this cell demonstrates a T90 lifetime of 1000 h under continuous operation, presenting the most stable P/O TSCs reported so far.

Numerical optimization of inorganic p-Sb2Se3/n-ZrS2 heterojunction solar cells: achieving high efficiency through SCAPS-1D simulation

p-Sb2Se3 and n-ZrS2 materials show strong potential for cost-effective photovoltaic applications. This study presents a detailed numerical analysis of p-Sb2Se3/n-ZrS2 heterojunction solar cells using SCAPS-1D, focusing on how key parameters such as layer thickness, doping density, and bandgap have affected device performance. Critical photovoltaic metrics, such as built-in voltage (Vbi), carrier lifetime, depletion width (Wd), recombination rates, and photogenerated current, were examined. Our findings demonstrate that optimizing the p-Sb2Se3 absorber layer with a 1.0 eV bandgap, 5000 nm thickness, and doping density of 1020 cm−3 leads to a maximum efficiency of 32.14%, with a fill factor (FF) of 84.57%, short-circuit current density (Jsc) of 47.61 mA cm−2, and open-circuit voltage (Voc) of 0.792 V. For the ZrS2 buffer layer, the best performance was achieved with a 1.2 eV bandgap, 200 nm thickness, and doping density below 1 × 1020 cm−3. These optimized parameters significantly enhanced carrier separation and minimized recombination losses, leading to improved power conversion efficiency. In addition to theoretical optimization, this study emphasizes the practical potential of these materials for real-world applications. The combination of Sb2Se3 and ZrS2 offers a low-cost fabrication process suitable for scalable commercial solar cell production while maintaining high efficiency. These results underscore the viability of p-Sb2Se3/n-ZrS2 heterojunctions as promising candidates for next-generation clean energy solutions.

Fullerene‐Free p–i–n Perovskite Solar Cells: Direct Deposition of Tin Oxide on Perovskite Layer Using Ligand Bridges

AbstractIn p–i–n perovskite solar cells (PSCs), fullerene derivatives are predominantly used as an electron transport material (ETM) despite their disadvantages, such as parasitic absorption in the short wavelength range and high cost. State‐of‐the‐art n‐i‐p PSCs are fabricated using SnO2 as the ETM due to their high charge transfer ability, transparency, and low cost. However, in p–i–n PSCs, dispersing SnO2 nanoparticles in a solvent that does not damage the perovskite and forming a uniform layer is challenging. Herein, a strategy of directly depositing SnO2 quantum dots (QDs) on perovskite using ethylenediamine (EDA) for high‐performance applications is reported, which involves a SnO2 QD solution designed with a damage‐free cosolvent. Treating the SnO2 QD layer with the EDA strategy creates a conformal SnO2 QD layer and improves charge transport. This strategy achieves a high power conversion efficiency (PCE) of 18.9% in PSCs with a 1.77 eV bandgap, which is the highest PCE reported for wide bandgap p–i–n PSCs using an inorganic ETM. The top SnO2 layer enables ITO deposition without sputtering damage and achieves a bifacial factor of 99% due to the high transmittance of SnO2 QD. The resulting four‐terminal all‐perovskite tandem exhibited a PCE of 27.0%.

Toward Strong UV-Vis-NIR Second-Harmonic Generation by Dimensionality Engineering of Zinc Thiocyanates.

The precise modulation of the spatial orientations and connection modes of primitives is vital for certain critically important optical functions for nonlinear optical (NLO) materials (specifically, second-harmonic generation (SHG) and optical bandgap); however, we are yet to achieve a sufficient level of control for the designed construction of efficient broadband NLO materials. Exploiting the changes in microscopic polarization that may result from dimensional increase, we propose herein a zero-dimensional (0D)-to-three-dimensional (3D) dimensionality-increase strategy to realize strong broadband SHG responses for the first time. The novel 3D pseudo diamond-like Zn(SCN)2 has been synthesized by removing SHG-inactive [NH4]+ counter cations and H2O molecules that are located between the adjacent discrete [Zn(SCN)4] building blocks within the 0D (NH4)2Zn(SCN)4·3H2O. The 0D-to-3D dimensionality engineering, proceeding from (NH4)2Zn(SCN)4·3H2O to Zn(SCN)2, results in significantly enhanced SHG responses and efficient broadband activity (8 × KH2PO4 @ 1064 nm, 4.18 eV bandgap for the former c.f. 2 × β-BaB2O4 @ 380 nm, 30 × KH2PO4 @ 1064 nm, 2 × KTiOPO4 @ 2100 nm, 4.78 eV bandgap for the latter) from the UV to the NIR regions (SHG@300-1050 nm). Theoretical calculations and crystal structure analyses reveal that the coordination-bond-connected [Zn(SCN)4] building blocks within the diamond-like structure of Zn(SCN)2 are responsible for its giant broadband SHG responses.

Experimental magnetic-semiconductor features of the theoretically half-metallic perovskite CaLaTiFeO6

Abstract In this manuscript, the synthesis process of the CaLaTiFeO6 material is shown. The crystallographic structure analysis reveals its monoclinic perovskite type nature (space group P21/n, #14), its morphological strongly granular characteristics, its optical response yields its semiconducting character with a 0.61 eV bandgap and its ferromagnetic property at temperatures T>350 K are reported. Likewise, calculations and analysis of the electronic properties are performed through Density Functional Theory, which showed correlation with the experimental results. The results allow classifying the CaLaTiFeO6 material as a ferromagnetic semiconductor at room temperature, making it a good candidate for the design of spintronic devices.

Bottom Contact Engineering for Ambient Fabrication of >25% Durable Perovskite Solar Cells.

The bottom contact in perovskite solar cells (PSCs) is easy to cause deep trap states and severe instability issues, especially under maximum power point tracking (MPPT). In this study, sodium gluconate (SG) is employed to disperse tin oxide (SnO2) nanoparticles (NPs) and regulate the interface contact at the buried interface. The SG-SnO2 electron transfer layer (ETL) enabled the deposition of pinhole-free perovskite films in ambient air and improved interface contact by bridging effect. SG-SnO2 PSCs achieved an impressive power conversion efficiency (PCE) of 25.34% (certified as 25.17%) with a high open-circuit voltage (VOC) exceeding 1.19V. The VOC loss is less than 0.34V relative to the 1.53eV bandgap, and the fill factor (FF) loss is only 2.02% due to the improved contact. The SG-SnO2 PSCs retained around 90% of their initial PCEs after 1000h operation (T90 = 1000h), higher than T80 = 1000h for the control SnO2 PSC. Microstructure analysis revealed that light-induced degradation primarily occurred at the buried holes and grain boundaries and highlighted the importance of bottom-contact engineering.

Optical, electrical, structural properties by of PFO-PMMA films loaded with TiO2 nanoparticles

The authors studied Poly (methyl methacrylate) also called PMMA films with different concentrations of Poly (9, 9′-di-n-octylfuorenyl-2, 7-diyl) also called PFO and concluded that 1% PFO blended with PMMA is the best choice for opto-electronic applications. In the present study, the authors prepared nanocomposite films of PMMA + 1% PFO + different concentrations of TiO2 nanoparticles. The resulting films were subjected to FTIR, XRD, UV–visible, fluorescence and electrical conductivity studies. The polymer matrix undergoes modifications in its molecular and microstructural characteristics as evidenced by FTIR and XRD results. The addition of TiO2 nanoparticles leads to a uniform dispersion and good interaction with the blend matrix resulting in homogeneous films. The additional peaks were found at a wavenumber of 3620 cm−1 in FTIR can be attributed to stretching vibration of TiO2. The presence of TiO2 nanoparticles is confirmed by the distinctive diffraction peaks observed at 25.4°, 37.8°, 48.3°, 54.3°, 55.2°, and 62.8°. With a shift in the absorption peak towards higher wavelengths, the nanocomposites show greater absorption in the UV and visible regions. As the concentration of TiO2 increases, the optical parameters such as absorption coefficient, extinction coefficient, Urbach energy, refractive index and optical conductivity also increase. The direct optical band gap of the PNC films decreases from 5.03 to 3.06 eV and indirect band gap decreases from 4.52 to 1.92 eV at 10 wt% of TiO2 concentration. The addition of TiO2 nanoparticles to the PFO/PMMA matrix resulted in an increase in fluorescence emission intensity. The AC electrical conductivity exhibits increasing trend with frequency in Audio-Frequency range. Thus TiO2 nanoparticles improve the overall optical, electrical, and structural properties of PFO-PMMA nanocomposites. This means that they can be used in a variety of optoelectronic and advanced optical devices.

Synergetic effect of non-invasive posttreatment agents enables highly efficient and stable all-inorganic Sn-Pb perovskite solar cells

All-inorganic tin–lead perovskites present a promising avenue for achieving an ideal bandgap, approaching the Shockley-Queisser limit, while circumventing the use of volatile organic cations. However, challenges such as relatively low power conversion efficiency (PCE) and rapid degradation dynamics—stemming from complex film crystallization mechanisms and Sn oxidation—hinder their advancement. In this study, we employed sequential interface engineering on the CsPb0.6Sn0.4I3 system, utilizing non-invasive carbazole propylamine bromide and ethylenediamine diiodide as post-treatment agents. This approach significantly enhances both the bulk structure and surface morphology, thereby promoting charge transport, suppressing non-radiative recombination, and improving structural stability. The champion device achieved a PCE of 16.62 % and demonstrated over 2200 h of T80 stability in dry N2. Remarkably, stability in high-humidity environments was validated through device aging tests and in situ GIWAXS analysis. These results underscore the substantial potential of sub-1.4 eV bandgap all-inorganic Sn-Pb perovskite solar cells.

Defect passivation engineering for achieving 4.29% light utilization efficiency MA-free wide-bandgap semi-transparent perovskite solar cells

Wide-bandgap perovskite materials are a great candidate for semitransparent perovskite solar cells (ST-PSCs) due to their tunable bandgap, outstanding transparency, and excellent photovoltaic performance. Though Br-rich perovskite can widen the bandgap, Br influences the crystallization dynamic speed leaving small perovskite grain sizes and high defects. Surface passivation engineering has been one of the best choices to suppress defects caused by the rapid crystallization of Br-rich perovskites. Herein, we applied MA-free perovskite as a light absorber because of the erratic thermal aging of MA-containing perovskites and selected phenethylammonium iodide (PEAI) and 4-trifluoro phenylethylammonium iodide (CF3PEAI) as passivation materials for improving the performance of opaque PSCs and ST-PSCs. Consequently, CF3PEA possesses a larger dipole moment. It has been demonstrated to exhibit a stronger binding energy with the substrate than PEA by density functional theory (DFT) calculations. This enhanced molecular interaction underpins the performance improvements in our solar cells, which manifests as an inverted planar structure opaque PSCs with 1.78 eV bandgap achieve a power conversion efficiency (PCE) of 17.09 % with excellent stability. A PCE of 17.17 % with 25 % average visible-light transmittance (AVT) and 4.29 % light utilization efficiency (LUE) of ST-PSCs is achieved by further optimizing the fabrication process of the buffer layer for protecting the perovskites from the damage of ITO sputter. Meanwhile, a four-terminal tandem solar cell with ST-PSC and silicon-based passivated emitter rear cell (PERC) obtains a PCE of 26.28 %. This work provides a feasible way to fabricate high-performance ST-PSCs with limited materials and preparation conditions.

Zeolitic imidazolate framework-67/barium zirconate titanate nanocomposite, Part I: Synthesis, characterization, and boosted photocatalytic activity

Using BaTi0.85Zr0.15O3/ZIF-67 (BTZ/ZIF-67) nanocomposite, tetracycline (TC) was photodegraded. Characterization of the samples was carried out using a variety of techniques, including XRD, FESEM-EDS (Field Emission Scanning Electron Microscopy – Energy Dispersive X-ray Spectroscopy), FT-IR (Fourier Transform Infra-Red), TEM (Transmission Electron Microscopy), BET (Brunauer-Emmett-Teller), BJH (Barrett-Joyner-Halenda), PL (Photoluminescence), TG-DTG (Thermogravimetry and Derivative Thermogravimetry), and UV–Vis DRS (Diffuse Reflectance Spectroscopy). BTZ/ZIF-67 nano-composites were synthesized using a one-step co-precipitation method. BTZ (30 %wt)/ZIF-67 showed the most impressive photocatalytic ability among the binary photocatalysts. Averaging the crystallite sizes of the nanocomposite samples identified by Scherrer and Williamson-Hall methods was 43.3 nm and 65.0 nm, respectively. The pHpzc values of samples of BTZ and BTZ (30 %wt)/ZIF-67 were approximately 6.7 and 10.0, respectively. Using the proposed method, we measured 357, 414, and 377 nm absorption edges for ZIF-67, BTZ, and BTZ (30 %wt)/ZIF-67 samples, which correspond to 3.47, 2.99, and 3.28 eV bandgap energies, respectively. The specific surface areas of BTZ, ZIF-67, and BTZ (30 %wt)/ZIF-67 nanocomposite are 122.15, 1218, and 1509 m2g−1, respectively. Under optimum conditions (0.8 g/L of the catalyst, CTC: 30 mg/L, and a pH 5), 89.5 % of total organic carbon (TOC) was removed within 180 min. Compared to BTZ photocatalyst, the BTZ (30 %wt)/ZIF-67 nanocomposite has a significantly larger surface area, thus enhancing photocatalytic activity. A synergistic effect was observed in the photodegradation of TC under Hg-lamp irradiation with the proposed BTZ/ZIF-67 composite. It is possible to alter the photocatalytic activity of the catalyst by changing the BTZ (30 %wt)/ZIF-67 ratio.

Synthesis of Cu-SnO<sub>3</sub> NCs by Photo Irradiation Method for Removal Tartrazine Dye Yellow in Aqueous Solutions

Background: Copper tin oxide (Cu-SnO3) is a cheap and easily accessible tunable that has a 2.5-5 eV bandgap. It is a desirable semi-conductor because of these components for a number of applications, including transparent conducting oxides, transistors, solar cells and photocatalytic. Objective: The aim of this research is to increase the rate of yellow dye removal percentage efficiency by using Photo Irradiation Method that rate was determined between (59 to 76) % by the simple chemical method. Methods: Photo irradiation method used to synthesis Cu-SnO3 from precursor materials, the solution is irradiated by photocell for 30min with cooling (5°C) then drop sodium hydroxide (4 g in 100 ml) then washed, isolated by centrifugation for 20 minutes, grinding the dried powder and calcinated at (450 °C). Results: The crystallite size and the crystal structure of Cu-SnO3 NPs are (43-8.2) nm with a tetragonal structure. Field Emission-Scanning Electron Microscopy (FESEM) results displayed the formation of spherical and semispherical and an average size of (35.97 - 74.43) nm. The optical energy gap value (Eg) is 5 eV. It is clear from the disappearance of tartrazine’s yellow hue in an aqueous solution that the combination was shaken at 298 K and 185 rpm. Conclusions: Prove that the removal percentage process by a photo-irradiation method is more effective than other used methods.

Bottom-up Synthesis and Characterization of Porous 12-Atom-Wide Armchair Graphene Nanoribbons.

Although several porous carbon/graphene nanoribbons (GNRs) have been prepared, a direct comparison of the electronic properties between a nonporous GNR and its periodically perforated counterpart is still missing. Here, we report the synthesis of porous 12-atom-wide armchair-edged GNRs from a bromoarene precursor on a Au(111) surface via hierarchical Ullmann and dehydrogenative coupling. The selective formation of porous 12-GNRs was achieved through thermodynamic and kinetic reaction control combined with tailored precursor design. The structure and electronic properties of the porous 12-GNR were elucidated by scanning tunneling microscopy/spectroscopy and density functional theory calculations, revealing that the pores induce a 2.17 eV band gap increase compared to the nonporous 12-AGNR on the same surface.

Degradation of Malachite Green Dye by Solar Irradiation Assisted by TiO2 Biogenic Nanoparticles Using Vaccinium corymbosum Extract

The green synthesis of metal oxide nanoparticles (NPs) offers an alternative to chemical procedures, which can be harmful to human health due to exposure to hazardous substances and harsh synthesis conditions. The following work synthesized titanium dioxide nanoparticles (TiO2 NPs) using a green synthesis method. As a precursor, food-grade TiO2 was used with blueberry extract. This approach makes the process safer, cheaper, and simpler, requiring minimal effort to achieve effective TiO2 NP synthesis. The TiO2 NP characterization was performed by solid-state techniques, such as Ultraviolet-visible (UV-Vis) spectroscopy, X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), and transmission electron microscopy (TEM). According to the XRD diffractograms, TiO2 NPs were obtained in the anatase phase with incidence peaks of 25.28 (101). TEM confirmed their pseudo-spherical shape with an average size of 170 nm. The 3.2 eV bandgap of TiO2 NPs enables UV absorption, making them ideal for efficient photocatalytic degradation under sunlight. On the other hand, the photocatalytic activity of TiO2 NPs was examined using malachite green (MG) dye as a pollutant model under direct sunlight. After 30 min, a degradation of 94% was achieved. The kinetic analysis identified parabolic diffusion and modified-Freundlich kinetics as primary mechanisms, emphasizing diffusion and adsorption in electron transfer. The main reactive oxygen species (ROS) involved in the photodegradation of MG dye were h+ and OH•.

Synthesis, nonlinear optical activity, solvents effect, β-cyclodextrin effect, and cytotoxic activity on skin fibroblast and breast cancer cell lines of a new chalcone derivative of nabumetone

The use of small organic molecules, such as chalcones, for efficient applications as organic luminescent materials has attracted increasing attention owing to their interesting optical, photophysical, and biological properties. In this study, a new chalcone, 1-(4-isopropylphenyl)-5-(6-methoxynaphthalen-2-yl)pent-1-en-3-one (INM), was synthesized via base condensation between nabumetone and cuminaldehyde. INM was subsequently identified and characterized by FT-IR, NMR spectroscopy (1H and 13C), mass spectrometry, elemental analysis, X-ray diffraction, thermogravimetric analysis, and FESEM studies. Investigation of the solvent effect revealed that the π → π* transition involved a bathochromic shift from hexane to water and a large Stokes-shifted, twisted intramolecular charge-transfer emission in water. Diffuse reflectance spectral studies confirmed the formation of transparent INM chalcones with excellent crystallinity, and photoluminescence studies substantiated the low recombination rate of electrons and holes. Tauc plot analysis with the Kubelka–Munk algorithm revealed higher direct (3.57 eV) and indirect (3.41 eV) bandgap energies of INM. Density functional theory calculations at B3LYP/6-31G(d,p) revealed that INM had promising nonlinear optical activity (β ≈ 30.504 × 10−30 compared to a reference material, urea. Cell biocompatibility was evaluated after culturing skin fibroblasts and breast cancer cells with INM using the MTT assay and fluorescence microscopy of the live/dead cell assay. It was observed that INM exhibited good NIH/3T3 cell adhesion and proliferation and the weak inhibiting ability of MDA-MB231.