Plasmon-induced hot carrier distribution in a composite nanosystem: role of the adsorption site.

The generation of hot carriers (HCs) through the excitation of localized surface plasmon resonance (LSPR) in metal nanostructures is a fascinating phenomenon that fuels both fundamental and applied research. However, gaining insights into HCs at a microscopic level has posed a complex challenge, limiting our ability to create efficient nanoantennas that utilize these energized carriers. In this investigation, we employ real-time time-dependent density functional theory (rt-TDDFT) calculations to examine the creation and distribution of HCs within a model composite system consisting of a silver (Ag) nanodisk and a carbon monoxide (CO) molecule.

Exploring intermixed magnetic nanoparticles: insights from atomistic spin dynamics simulations.

Binary nanoparticles, composed of both rare-earth elements with substantial magnetic properties and transition metals known for their high magnetic ordering temperatures, hold great promise as innovative materials for novel magnetic applications. In this study, we employ an atomistic spin dynamics framework to investigate how the magnetic properties change at finite temperatures in mixed NiGd nanoparticles. We specifically examine parameters such as saturation magnetization and spin-reorientation in relation to the nanoparticle's size, which ranges from 4 nm to 16 nm, and composition.

Coupled plasmons in aluminum nanoparticle superclusters.

Metallic nanoparticles can self-assemble into highly ordered superclusters for potential applications in optics and catalysis. Here, using first-principles quantum mechanical calculations, we investigate plasmon coupling in superclusters made of aluminum nanoparticles. More specifically, we study/compare the plasmon coupling in close-pack FCC (face-centered-cubic) and non-close-pack BCC (body-centered-cubic) superclusters.

Impact of packing arrangement on the optical properties of C60 cluster aggregates.

The packing arrangement of organic -conjugated molecules in a nanoscale material can have a strong impact on their optical properties. Here, using real-time-propagation time dependent density functional theory (rt-TDDFT) calculations with the support of transition contribution maps, we study how modifications in the packing arrangement (cubic-like and chain-like aggregates composed of eight C60 molecules) and packing density (assembled at close distances with center-to-center inter-fullerene distances () varying from 9 Å to 11 Å) of C60 molecules affect the optical properties of cluster aggregates. The important conclusions drawn from this work are summarized as follows.

Free Energy Surfaces and Barriers for Vacancy Diffusion on Al(100), Al(110), Al(111) Reconstructed Surfaces.

Metadynamics is a popular enhanced sampling method based on the recurrent application of a history-dependent adaptive bias potential that is a function of a selected number of appropriately chosen collective variables. In this work, using metadynamics simulations, we performed a computational study for the diffusion of vacancies on three different Al surfaces [reconstructed Al(100), Al(110), and Al(111) surfaces]. We explored the free energy landscape of diffusion and estimated the barriers associated with this process on each surface.

Optimized performance III-nitride-perovskite-based heterojunction photodetector asymmetric electrode configuration.

Organometal halide perovskite photodetectors have recently drawn significant attention due to their excellent potential to perform as broadband photodetectors. However, the photoresponse in the ultraviolet (UV) spectrum can be improved by introducing wide bandgap semiconductors. In this work, we report on a methylammonium lead iodide/p-type gallium nitride (MAPI/p-GaN) heterojunction photodetector.

Carrier dynamics of InGaN/GaN multiple quantum wells grown on (-201) β-GaO for bright vertical light emitting diodes.

High-quality InGaN/GaN multi-quantum well (MQW) structures (0.05≤x≤0.13), are successfully grown on transparent and conductive (-201)-oriented β-GaO substrate.