Related papers: Surface state engineering of molecule-molecule int…
We show that interlayer charge transfer in 2D materials can be driven by an in-plane electric field, giving rise to electrical multipole generation in linear and second order of in-plane field. The linear and nonlinear effects have quantum…
We have succeeded to develop a model pair interaction which when added to a system of interacting particles can be tuned to arrange the interacting objects into sheets. The interaction is based on the decomposition of the dipole-dipole…
In this work, we present a computational framework for coupled electro-chemo-(nonlinear) mechanics at the particle scale for solid-state batteries. The framework accounts for interfacial fracture between the active particles and solid…
In complex transition metal oxide heterostructures of physically dissimilar perovskite compounds, interface phenomena can lead to novel physical properties not observed in either of their constituents. This remarkable feature opens new…
We present an analytical one-dimensional model potential for the description of electronic interface states that form at the interface between a metal surface and flat-lying adlayers of $\pi$-conjugated organic molecules. The model utilizes…
We study the modification to the energy level shifts of an atom induced by the quenched monopolar charge disorder inside the bulk of neighboring dielectric slabs as well as their surfaces. By assuming that the charge disorder follows…
Perovskite transition-metal oxides are networks of corner-sharing octahedra whose tilts and distortions are known to affect their electronic and magnetic properties. We report calculations on a model interfacial structure to avoid chemical…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
Chemical interactions between two surfaces in contact play a crucial role in determining the mechanical and tribological behavior of solid interfaces. These interactions can be quantified via adhesion energy, that is a measure of the…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
Realization of spin crossover (SCO) based applications requires studying of spin state switching characteristics of SCO complex molecules at nanostructured environments especially on-surface. Except for a very few cases, the SCO of a…
Spin-orbit torque facilitates efficient magnetization switching via an in-plane current in perpendicularly magnetized heavy metal/ferromagnet heterostructures. The efficiency of spin-orbit-torque-induced switching is determined by the…
Using molecular manipulation in a cryogenic scanning tunneling microscope, the structure and rearrangement of sexiphenyl molecules at the buried interface of the organic film with the Cu(110) substrate surface have been revealed. It is…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
Spatial interferometry, based on the measurement of total absorbed power, can be used to determine the state of coherence of the electromagnetic field to which any energy-absorbing structure is sensitive. The measured coherence tensor can…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Surface effects could play a dominant role in modifying the natural liquid order. In some cases, the effects of the surface interactions can propagate inwards, and even can interfere with a similar propagation from opposite surfaces. This…