Journal of NanoScience in Advanced Materials

Extended Theoretical Investigations Based on The Best Light-Emitting Electrochemical Cell (LEEC) Champions Reported in Early 2022

Mona Sunaydih Alsaeedi — Tue, 30 Jun 2026 00:00:00 +0200

The emission spectra and phosphorescence quantum yield of top-performing iridium (III) complexes, each containing distinct cyclometallated ligands, were analyzed using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches. The computed photophysical properties of these iridium complexes aligned well with the experimental data. All complexes show emissions characterized as a mixture of triplet ligand-to-ligand charge transfer (³LLCT) and metal-to-ligand charge transfer (³MLCT) states. The vertical emission energies calculated at the B3LYP level for the 1–4 complexes are located at 2.7, 2.4, 2.1, and 2.9 eV, respectively. Based on these results, theoretical calculations can provide accurate predictions of the electronic and photophysical properties of iridium complexes and then can be used to guide the synthesis of new phosphorescent materials.

Mitigating Saline Degradation and Enhancing Tensile Performance in CFRP Laminates Using Graphene-CNT Hybrid Nanoparticles

Durmuş Can Acer, Yalın Yamaç, Çağrı Uzay — Tue, 30 Jun 2026 00:00:00 +0200

Carbon fiber reinforced polymer (CFRP) composites, although frequently preferred in many fields where weight is critical due to their high specific strength, are susceptible to environmental degradation in marine conditions. The primary cause of this degradation is the ingress of moisture into the structure. This leads to significant swelling of the matrix and dimensional mismatches at the fiber-matrix interface. This study investigates the reduction of such saline degradation and the enhancement of tensile performance in CFRP laminates by modifying the epoxy matrix with a 0.5% by weight of graphene doped multi-walled carbon nanotube (MWCNT) hybrid nanoparticles. Nanoparticle modified CFRP laminates were produced and subjected to a 15-day salt spray aging treatment (5% NaCl, 35 °C). Under non-aged conditions, the addition of hybrid nanoparticles (CNT_N-A) significantly improved tensile performance, increasing the average tensile strength by 7.98% compared to the neat reference (REF_N-A) configuration. After salt spray exposure, the modified laminates (CNT_A) exhibited 3.90% moisture absorption, which led to a decrease in tensile strength (6.11%) due to matrix plasticization. Nevertheless, the aged modified composites performed better than the non-aged neat CFRP, exhibiting a 1.38% higher tensile strength. These findings highlight the promising potential of graphene-MWCNT hybrid nanoparticles in enhancing the environmental durability and load-bearing capacity of CFRP structures in harsh saline environments.

Design and Optimization of Vertical FTO/BaHfS₃/Au Devices: Thickness, Interface and Contact Effects

Abdullah Karaca, Dilber Esra Yıldız — Tue, 30 Jun 2026 00:00:00 +0200

This study presents a numerical investigation of vertical devices based on the lead-free chalcogenide perovskite , focusing on the effects of absorber thickness, metal contact work function, and interface quality on device performance. Using SCAPS-1D simulations, we systematically analyzed devices. The results show that the absorber thickness critically influences the photocurrent density, with an optimal range between 600 and 1000 nm, where increased light absorption is balanced against rising bulk recombination. Impedance spectroscopy reveals that thicker absorbers enhance charge transfer resistance, thereby improving carrier collection under the simulated conditions. Specific detectivity ( ) rises monotonically with absorber thickness, from 2.04×10¹³ Jones to 5.94×10¹³ Jones, and similarly improves with higher work‑function back contacts; increased contact work function reduces the effective Schottky barrier at the semiconductor–metal interface, suppresses thermionic dark current and facilitates hole extraction, yielding concurrent improvements in responsivity and . Low interface defect densities are shown to be essential for minimizing dark current and achieving high external quantum efficiency. These findings provide a comprehensive design roadmap for optimizing -based vertical photodiodes and photodetectors, positioning them as promising candidates for stable, high-sensitivity, and environmentally benign optoelectronic applications.

Morphology-Dependent Properties of Magnetite Nanoparticles for MRI and Biomedical Use

Tue, 30 Jun 2026 00:00:00 +0200

Magnetic nanoparticles have emerged as promising tools in biomedicine due to their unique physicochemical properties and multifunctionality. In this study, the synthesis and characterization of magnetite (Fe₃O₄) nanoparticles with controlled geometries – hexagonal prisms, concave cubes, and nanoplates are presented, with the aim of evaluating the influence of shape on their properties and biomedical potential. The nanoparticles were synthesized via thermal decomposition of organometallic precursors. Structural and morphological analyses confirmed the formation of monodisperse nanostructures with a pure magnetite phase. Magnetic measurements revealed shape-dependent variations in coercivity and magnetization behavior. Cytotoxicity studies using LNCaP and PC-3 cell lines demonstrated low toxicity across all nanoparticle types, confirming their biocompatibility. The performance of the nanoparticles as magnetic resonance imaging (MRI) contrast agents was assessed through T₂ relaxivity measurements, which showed that anisotropic particles, particularly nanoplates, exhibit significantly enhanced contrast efficiency (up to 280 mM⁻¹·s⁻¹) compared to previously reported spherical counterparts (170-208 mM⁻¹·s⁻¹). These findings highlight the critical role of nanoparticle geometry in determining functional properties and demonstrate that shape-engineered magnetite nanoparticles are promising candidates for advanced biomedical applications, including MRI diagnostics and targeted drug delivery.

Nanoscale Dynamics of Methylene Blue at the PD-1/SHP2 Interface: Evidence for Non-Specific Protein-protein Interaction Disruption

Ege Vural — Tue, 30 Jun 2026 00:00:00 +0200

The clinical success of monoclonal antibodies targeting programmed cell death protein 1/programmed death-ligand 1 (PD-1/PD-L1) has transformed cancer immunotherapy. However, resistance, immune-related toxicity, limited tumor penetration, and prolonged systemic exposure continue to motivate complementary therapeutic strategies. The intracellular recruitment of Src homology 2 (SH2) domain-containing protein tyrosine phosphatase 2 (SHP2/PTPN11) to phosphorylated motifs in the PD-1 cytoplasmic tail represents an attractive but pharmacologically challenging point of intervention because it links extracellular checkpoint engagement to T-cell exhaustion. Methylene blue (MB), a clinically used phenothiazinium dye, has been proposed as a small-molecule modulator of the PD-1/SHP2 interaction. Preclinical studies suggest that MB can reduce SHP2 recruitment, restore cytotoxic T-lymphocyte function, and suppress tumor growth. However, characterizing MB as a target-selective immunotherapeutic agent remains uncertain. Pharmacological studies have also reported MB activity against structurally unrelated protein–protein interactions (PPIs), including viral and cytokine-related interfaces, within overlapping low-micromolar ranges. This hypothesis-driven critical narrative review examines the mechanistic biology of the PD-1/SHP2 signalosome and evaluates evidence supporting and challenging MB as a PD-1/SHP2 modulator. Available evidence supports the possibility that MB activity may involve broad physicochemical PPI-interference mechanisms in addition to, or instead of, target-selective PD-1/SHP2 modulation, depending on assay context. Therefore, MB may be useful as a mechanistic probe for intracellular checkpoint modulation, but its classification as a selective PD-1/SHP2 inhibitor requires orthogonal structural, biophysical, and functional validation. Finally, we propose a target-validation framework to distinguish genuine PPI disruption from chemical or assay-related artifacts and to guide the rational development of next-generation small-molecule checkpoint modulators.