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Interaction of Graphene Quantum Dots with Oligothiophene: A Comprehensive Theoretical Study
摘要： Graphene/polythiophene composites are widely used in a variety of optoelectronic devices and applications, e.g., as electrode materials in capacitors and solar cells, but the detailed molecular-level relationship between their structural and electronic properties is not well understood. We present a density functional theory study of these composites using model systems consisting of graphene nanosheets and nanoribbons sandwiched between oligothiophenes (up to 13 monomers in length). These systems are investigated by computing optical band gaps, UV-vis spectra, densities of states, and by analyzing noncovalent interactions in terms of the reduced density gradient. Frontier molecular orbital analysis reveals a significant decrease in the optical band gap upon increasing the concentration of graphene, which can be tuned by adjusting the proportion of graphene using larger nanoribbons. This finding has implications for device design in these materials.
关键词： UV-vis Spectra,Composites,Optical Band Gap,Graphene,Noncovalent Interactions,Density Functional Theory,Polythiophene
更新于2025-09-12 10:27:22
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Stabilization of cubic phase in scandium-doped zirconia nanocrystals synthesized with sol-gel method
摘要： A new room-temperature synthesis of nanocrystals of scandium doped zirconium oxide by sol-gel method is reported. The structure of the obtained product is checked with standard structural analysis methods. The crystal phase of ZrO2-Sc2O3 nanocrystals changes from monoclinic to tetragonal and cubic with the increase in scandium concentration. The importance of the cubic phase, which appears at 10 mol% and refines at 16 mol% of Sc2O3 concentration, is emphasized. The UV-Vis absorption spectra of the product are measured, and its bandgap is evaluated from the fundamental absorption edge. The value of the bandgap was calculated as 5.65 eV for the cubic phase.
关键词： scandium-doped zirconia nanocrystals,UV-Vis spectra,sol-gel synthesis,stabilization of cubic phase
更新于2025-09-11 14:15:04
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How To Correctly Determine the Band Gap Energy of Modified Semiconductor Photocatalysts Based on UV–Vis Spectra
摘要： A misuse of the Tauc plot to determine the band gap energy of semiconductors may lead to erroneous estimates. Particularly large errors can be associated with characterization of modified semiconductors showing a significant absorption of sub-band gap energy photons. Taking the model methyl orange/titanium dioxide system, we address the problem and discuss how to apply the Tauc method correctly.
关键词： band gap energy,UV?Vis spectra,Tauc plot,methyl orange,modified semiconductors,titanium dioxide
更新于2025-09-09 09:28:46
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A novel pro-apoptotic role of zinc octacarboxyphthalocyanine in melanoma me45 cancer cell's photodynamic therapy (PDT)
摘要： Zn-based phthalocyanine acts as drug or photosensitizer in photodynamic therapy (PDT) for the treatment of cancer cells. The activated zinc octacarboxyphthalocyanine (ZnPcOC) reacts with oxygen, to generate reactive oxygen species for the damage of melanoma cancer cells, Me45. This in vitro study aimed at investigating the cytotoxic effects of different concentrations of ZnPcOC activated with a diode laser (λ=685 nm) on Me45, and normal human fibroblast cells, NHDF. To perform this study 104 cells/ml were seeded in 96-well plates and allowed to attach overnight, after which cells were treated with different concentrations of ZnPcOC (10, 20 and 30 μM). After 4 h, cells were irradiated with a constant light dose of 2.5; 4.5 and 7.5 J/cm2. Post-irradiated cells were incubated for 24 h before cell viability was measured using the MTT viability assay. Data indicated that high concentrations of ZnPcOC (30 μM) in its inactive state are not cytotoxic to the melanoma cancer cells and normal fibroblasts. Moreover, the results showed that photoactivated ZnPcOC (30 μM) was able to reduce the cell viability of melanoma and fibroblast to about 50%, respectively. At this photosensitizing concentration the efficacy the treatment light dose of 2.5; 4.5 and 7.5 J/cm2 was evaluated against Me45 cells. ZnPcOC at a concentration of 30 μM activated with a light dose of 2.5; 4.5 and 7.5 J/cm2 was the most efficient for the killing of melanoma cancer cells. Melanoma cancer cells after PDT with a photosensitizing concentration of 30 μM ZnPcOC and a treatment light dose of 2.5; 4.5 and 7.5 J/cm2 showed certain pro-apoptotic characteristics, such as direct inducer (early apoptosis) and long-term inducer, also (late apoptosis). This concludes that low concentrations of ZnPcOC, activated with the appropriate light dose, can be used to induce cell death in melanoma cells via ROS-induces apoptosis pathway, what was confirmed with cytometric ROS measurements. Our in vitro study showed that ZnPcOC mediated photodynamic therapy is an effective treatment option for melanoma Me45 cancer cells. 30 μM of ZnPcOC with the treatment light dose of 2.5 J/cm2 from a LED diode laser source, with a wavelength of 685 nm, was adequate to destroy melanoma cancer cells via ROS-induced apoptosis pathway, with low killing effects on healthy NHDF normal fibroblasts.
关键词： photosensitizers,zinc octacarboxyphthalocyanine (ZnPcOC),UV-Vis spectra,pro-apoptotic activity,photodynamic therapy (PDT),reactive oxygen species (ROS),melanoma Me45 cancer cells
更新于2025-09-09 09:28:46