相关论文: Layer-dependent Quasiparticle Electronic Structure…
We studied by angle-resolved photoelectron spectroscopy the strain-related structural transition from a pseudomorphic monolayer (ML) to a striped incommensurate phase in an Ag thin film grown on Pt(111). We exploited the surfactant…
We report on surface effects on the electronic properties of interfaces in epitaxial LaAlO$_3$/SrTiO$_3$ heterostructures. Our results are based on first-principles electronic structure calculations for well-relaxed multilayer…
The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with substrate and electrode materials. Here, we use photoemission electron microscopy to investigate the real- and…
Motivated by recent experimental work on multicomponent lipid membranes supported by colloidal scaffolds, we report an exhaustive theoretical investigation of the equilibrium configurations of binary mixtures on curved substrates. Starting…
The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occupied and unoccupied electronic states directly at the…
Fundamental understanding of macroscopic properties of polymer nanocomposites (PNCs) remains difficult due to the complex interplay of microscopic dynamics and structure, namely interfacial layer relaxations and three-dimensional…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
Despite constituting a smaller fraction of the qubits electromagnetic mode, surfaces and interfaces can exert significant influence as sources of high-loss tangents, which brings forward the need to reveal properties of these extended…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Based on a microscopic density functional theory we calculate the internal structure of the three-phase contact line between liquid, vapor, and a confining wall as well as the morphology of liquid wetting films on a substrate exhibiting a…
Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. Combining dissimilar materials offers…
The structural, electronic, and adhesive properties of Cu/SiO$_2$ interfaces are investigated using first-principles density-functional theory within the local density approximation. Interfaces between fcc Cu and $\alpha$-cristobalite(001)…
The mechanical properties of heterophase interfaces are critically important for the behaviour of graphene-reinforced composites. In this work, the structure, adhesion, cleavage and sliding of heterophase interfaces, formed between a…
The rapid rise of artificial intelligence, and in-memory computing has reinvigorated research on scalable, energy-efficient, and reconfigurable photonic hardware. Non-volatile phase-change materials (PCMs) are attractive, as they offer…
We present an investigation of the atomic and electronic structure of graphene monolayer islands on the 6H-SiC(000-1)(3x3) (SiC(3x3)) surface reconstruction using scanning tunneling microscopy (STM) and spectroscopy (STS). The orientation…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
The quasiparticle interference (QPI) technique is a powerful tool that allows to uncover the structure and properties of electronic structure of a material combined with scattering properties of defects at surfaces. Recently this technique…
Improvement of the photovoltaic efficiency (from 1.2% to 3%) via exposure of organic poly(3-hexylthiophene) (P3HT) + phenyl-C61-butyric acid methyl ester (PCBM) devices to solvent vapor at room temperature is reported. In situ…
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…