Spatial quasi-bound states of Dirac electrons in graphene monolayer.

Our study investigated the emergence of spatial quasi-bound states (QBSs) in graphene monolayers induced by rectangular potential barriers. By solving the time-independent Dirac equation and using the transfer matrix formalism, we calculated the resonance energies and identify the QBSs based on probability density functions (PDF). We analyzed two types of structures: single and double barriers, and we find that the QBSs are located within the barrier region, at energies higher than the single barrier. Additionally, we observe QBSs in the double barrier and their position depends on the distance and width of the well between the two barriers. The width and height of the barrier significantly impact the QBSs while the well width influences the resonance energy levels of the QBSs in the double barrier. Interestingly, the QBSs can be manipulated in the graphene system, offering potential for optoelectronic devices. Finally, our results demonstrated that the spatial localization of these states is counter-intuitive and holds great promise for future research in optolectronic devices.

Boosting the Catalytic Performance of AuAg Alloyed Nanoparticles Grafted on MoS2 Nanoflowers through NIR-Induced Light-to-Thermal Energy Conversion.

MoS2 nanoflowers (NFs) obtained through a hydrothermal approach were used as the substrate for the deposition of tiny spherical bimetallic AuAg or monometallic Au nanoparticles (NPs), leading to novel photothermal-assisted catalysts with different hybrid nanostructures and showing improved catalytic performance under NIR laser irradiation. The catalytic reduction of pollutant 4-nitrophenol (4-NF) to the valuable product 4-aminophenol (4-AF) was evaluated. The hydrothermal synthesis of MoS2 NFs provides a material with a broad absorption in the Vis-NIR region of the electromagnetic spectrum. The in situ grafting of alloyed AuAg and Au NPs of very small size (2.0-2.5 nm) was possible through the decomposition of organometallic complexes [Au2Ag2(C6F5)4(OEt2)2]n and [Au(C6F5)(tht)] (tht = tetrahydrothiophene) using triisopropilsilane as reducing agent, leading to nanohybrids 1-4. The new nanohybrid materials display photothermal properties arising from NIR light absorption of the MoS2 NFs component. The AuAg-MoS2 nanohybrid 2 showed excellent photothermal-assisted catalytic activity for the reduction of 4-NF, which is better than that of the monometallic Au-MoS2 nanohybrid 4. The obtained nanohybrids were characterised by transmission electron microscopy (TEM), High Angle Annular Dark Field-Scanning Transmission Electron Microscopy-Energy Dispersive X-ray Spectroscopy (HAADF-STEM-EDS), X-ray photoelectron spectroscopy and UV-Vis-NIR spectroscopy.

Understanding the interaction between heteroatom-doped carbon matrix and Sb2S3 for efficient sodium-ion battery anodes.

Increasing the electrochemical performance of electrode materials in sodium ion batteries (NIBs) remains a major challenge. Here, a combined experimental and theoretical investigation on the modification induced by Sb2S3 embedded in a heteroatom-doped 3D carbon matrix (CM) for efficient anodes in NIBs is presented. The structural and chemical characterization demonstrates the successful doping of 3D CM with S and Sb atoms. When evaluated as anode materials for NIBs, the heteroatom-doped nanocomposites delivered a better cycling stability and superior rate capability than those of undoped Sb2S3/CM anodes. First principle calculations were used at the Density Functional Theory level to systematically study the Sb2S3/CM and Sb2S3/heteroatom doped-CM composites, as NIBs anodes. Doping the carbon substrate by heteroatoms improved the adsorption of Sb2S3 on the matrix and allowed for ionic/covalent attraction with the Sb2S3 nanoparticle, respectively. Such results could be used to model the stabilty of the composite architectures observed in the experiment, for superior cycling stability.