Related papers: Fermi level equilibration at the metal-molecule in…
The response of the Fermi energy to external perturbations governs key physical observables at metallic interfaces. Although this response admits a local formulation in terms of the Fukui function, its evaluation has traditionally been…
Plasmonic nanostructures provide electric field localization to be used as a fluorescence enhancement tool for the closely located fluorophores. However, metallic structures exhibit non-radiative energy transfer at close proximity, which…
Interfacial charge transfer plays an essential role in establishing the relative alignment of the metal Fermi level and the energy bands of organic semiconductors. While the details remain elusive in many systems, this charge transfer has…
For adjusting the charging state of a molecular metal complex in the context of a density functional theory description of coherent electron transport through single molecule junctions, we correct for self interaction effects by fixing the…
The charge ordering transition induced by the nearest-neighbor Coulomb repulsion, V, in the 1/4-filled extended Hubbard model is investigated using Cellular Dynamical Mean-Field Theory. We find a transition to a strongly renormalized charge…
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using various metal / poly(3-hexylthiophene)(P3HT) heterostructure…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
We show, in a completely analytical way, that a tight binding ladder network composed of atomic sites with on-site potentials distributed according to the quasiperiodic Aubry model can exhibit a metal-insulator transition at multiple values…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
Finite systems such as atomic nuclei present at phase transition specific features different from those observed at the thermodynamic limit. Several characteristic signals were found in samples of events resulting from heavy ion collisions…
It is suggested that in gold nanoparticles (GNPs) of about 5 nm sizes used in the radiofrequency (RF) hyperthermia, an absorption of the RF photon by the Fermi electron occurs with involvement of the longitudinal acoustic vibrational mode…
Spurred by the increasing needs in electrochemical energy storage devices, the electrode/electrolyte interface has received a lot of interest in recent years. Molecular dynamics simulations play a proeminent role in this field since they…
Hot electrons and holes generated from the decay of localized surface plasmons (LSPs) in aluminum nanostructures have significant potential for applications in photocatalysis, photodetection and other optoelectronic devices. Here, we…
We report the synthesis and characterization of molecular rectifying diodes on silicon using sequential grafting of self-assembled monolayers of alkyl chains bearing a pi group at their outer end (Si/sigma-pi/metal junctions). We…
We have employed x-ray spectroscopy to probe the charge changing process only in the bulk of the foil when swift heavy ions pass through it. In contrast, the electromagnetic methods take into account integral effect of the charge changing…
We demonstrate that ultrafast carrier excitation can drastically affect electronic structures and induce brief surface plasmonic response in non-plasmonic metals, potentially creating a plasmonic switch. Using first-principles molecular…
The precise controllability of the Fermi level is a critical aspect of quantum materials. For topological Weyl semimetals, there is a pressing need to fine-tune the Fermi level to the Weyl nodes and unlock exotic electronic and…