Related papers: Electrostatic design of polar metal-organic framew…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
In this work we describe different types of photonic structures that allow tunability of the photonic band gap upon the application of external stimuli, as the electric or magnetic field. We review and compare two porous 1D photonic…
We propose a method that can consecutively modulate the topological orders or the number of helical edge states in ultrathin film semiconductors without a magnetic field. By applying a staggered periodic potential, the system undergoes a…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous…
We create a one-dimensional photonic crystal with strong polarization dependence and tunable by an applied electric field. We accomplish this in a planar microcavity by embedding a cholesteric liquid crystal (LC), which spontaneously forms…
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the use of MOFs as platforms for controlling thermal expansion…
Understanding the magnetic anisotropy at ferromagnetic metal/oxide interface is a fundamental and intriguing subject. Here we propose an approach to manipulate the strength of perpendicular magnetic anisotropy (PMA) by varying MgO thickness…
Harnessing artificial optical magnetism requires rather complex two- and three-dimensional structures, examples include split-ring and fishnet metamaterials and nanoparticles with non-trivial magnetic properties. By contrast, dielectric…
We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…
We show that surface interactions can vectorially structure the three-dimensional polariza-tion field of a ferroelectric fluid. The contact between a ferroelectric nematic liquid crystal and a surface with in-plane polarity generates a…
The increasing technological control of two-dimensional materials has allowed the demonstration of 2D lateral junctions, which display unique properties that might serve as the basis for a new generation of 2D electronic and optoelectronic…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
We study the electric-field tunable electronic properties of phosphorene thin films, using the framework of density functional theory. We show that phosphorene thin films offer a versatile material platform to study two dimensional Dirac…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
Morphotropic phase boundaries (MPBs) show substantial piezoelectric and dielectric responses, which have practical applications. The predicted existence of MPB in HfO2-ZrO2 solid solution thin film has provided a new way to increase the…
Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…
A very efficient method for the calculation of the effective optical response of nano-structured composite systems allows the design of metamaterials tailored for specific optical polarization properties. We use our method to design 2D…
Molybdenum disulfide (MoS2) has drawn great interest for tunable photonics and optoelectronics advancement. Its solution processing, though scalable, results in randomly networked ensembles of discrete nanosheets with compromised properties…