Related papers: Method for determining optimal supercell represent…
Controlling the strain level in nanowire heterostructures is critical for obtaining coherent interfaces of high crystalline quality and for the setting of functional properties such as photon emission, carrier mobility or piezoelectricity.…
We report an unexpected mechanism by which an epitaxial interface can form between materials having strongly mismatched lattice constants. A simple model is proposed in which one material tilts out of the interface plane to create a…
Forming a hetero-interface is a materials-design strategy that can access an astronomically large phase space. However, the immense phase space necessitates a high-throughput approach for optimal interface design. Here we introduce a…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
As devices are reduced in size, interfaces start to dominate electrical transport making it essential to be able to describe reliably how they transmit and reflect electrons. For a number of nearly perfectly lattice-matched materials, we…
Surface structure affects the growth, shape and properties of nanoparticles. In wet chemical syntheses, metal additives and surfactants are used to modify surfaces and guide nanocrystal growth. To understand this process, it is critical to…
The electronic properties of hybrid organic-inorganic semiconductor interfaces depend strongly on the alignment of the electronic carrier levels in the organic/inorganic components. In the present work, we address this energy level…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
The present manuscript summarizes the modern view on the problem of the graphene-metal interaction. Presently, the close-packed surfaces of d metals are used as templates for the preparation of highly-ordered graphene layers. Different…
We present here a fully first-principles method for predicting the atomic structure of interfaces. Our method is based on the {\it ab initio} random structure searching (AIRSS) approach, applied here to treat two dimensional defects. The…
We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111)…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
In recent years, nanostructures with hexagonal polytypes of gold have been synthesised, opening new possibilities in nanoscience and technology. As bulk gold crystallizes in the \textit{fcc} phase, surface effects can play an important role…
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
The contact resistance between two dissimilar semiconductors is determined by the carrier transmission through their interface. Despite the ubiquitous presence of interfaces, quantitative simulation of charge transport across such…
The ability to control wettability is important for a wide range of technological applications in which precise microfluidic handling is required. It is known that predesigned roughness at a micro- or nano- scale enhances the wetting…
Using combination of Density Functional Theory and Monte Carlo simulation, we study the phase stability and electronic properties of two dimensional hexagonal composites of boron nitride and graphene, with a goal to uncover the role of the…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…