相关论文: Polymeric Frameworks as Organic Semiconductors wit…

We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…

Eumelanin is regarded to be an attractive candidate material for biomedical applications. Despite many theoretical studies exploring the structure of eumelanin, an exact mapping of the energetic landscape of the very large phase space of…

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…

Using a symmetry-based atomic scale theory of lattice distortions, we demonstrate that elastic textures, such as twin and antiphase boundaries, can generate intricate electronic inhomogeneities in materials with strong electron-lattice…

Benefiting from improved stability due to stronger interlayer van der Waals interactions, few-layer fullerene networks are experimentally more accessible compared to monolayer polymeric C$_{60}$. However, there is a lack of systematic…

Coulomb interactions play an essential role in atomically-thin materials. On one hand, they are strong and long-ranged in layered systems due to the lack of environmental screening. On the other hand, they can be efficiently tuned by means…

The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…

We report extensive numerical simulations of different models of 2D polymer rings with internal elasticity. We monitor the dynamical behavior of the rings as a function of the packing fraction, to address the effects of particle deformation…

The dielectric constant, which defines the polarization of the media, is a key quantity in condensed matter. It determines several electronic and optoelectronic properties important for a plethora of modern technologies from computer memory…

Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…

We introduce a general implementation of the recently proposed homogenization theory [Tsukerman, J. Opt. Soc. Am. B 28, 577 (2011)] allowing one to retrieve all 36 linear constitutive parameters of any 3D metamaterial with parallelepipedal…

We derive a general procedure for finding the electromagnetic normal modes in layered structures. We apply this procedure to planar, spherical and cylindrical structures. These normal modes are important in a variety of applications. They…

Natural interfaces in ferroic oxides have developed into versatile playgrounds for studying electronic correlation effects in 2D systems. The microscopic origin of the emergent local electronic properties is often debated, however, as…

The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or generate materials with desired electronic properties would…

Recent experiments and simulations have demonstrated that particle-covered interfaces can exist in stable non-spherical shapes as a result of the steric jamming of the interfacially trapped particles, which confers the interface with…

Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…

We propose a new paradigm of electronic devices based only on two electrodes separated by a gap, i.e. without any functional element bridging them. We use a tight-binding model to show that, depending on the type of material of the…

A coarse-grained model to describe the lateral structure of a one-component polymer brush is presented. In this model, a single polymer chain is described by just two coordinates, namely the position of the grafted monomer, and the monomer…

The equilibrium structure and functional properties exhibited by brownmillerite oxides, a family of perovskite-derived structures with alternating layers of $B$O$_6$ octahedra and $B$O$_4$ tetrahedra, viz., ordered arrangements of oxygen…

In this work we investigate structural properties of native states of a simple model for short flexible homopolymers, where the steric influence of monomeric side chains is effectively introduced by a thickness constraint. This geometric…