Related papers: Processing, electronic properties and applications…
The amorphous structure of nanoporous carbon electrodes in supercapacitors complicates the establishment of clear links between electrode geometry and capacitance. In this work, we examine how specific structural features govern charge…
New emerging disciplines such as Nanoionics and Iontronics are dealing with the exploitation of mesoscopic size effects in materials, which become visible (if not predominant) when downsizing the system to the nanoscale. Driven by the…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
A systematic study is made on geometric, electronic and magnetic properties of one-dimensional graphene nanoribbons using the first-principles calculations. The feature-rich essential properties result from the various orbital…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…
Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polymeric carbon nitrides (PCNs) with 2D stacked architecture show…
To facilitate the design and optimization of nanomaterials for a given application it is necessary to understand the relationship between structure and physical properties. For large nanomaterials, there is imprecise structural information…
Miniaturized and rationally assembled nanostructures exhibit extraordinarily distinct physical properties beyond their individual units. This review will focus on structured small-scale optical cavities that show unique electromagnetic near…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
We introduce a formalism that describes the interaction of light with bifacial optical nanomaterials. They are artificial noncentrosymmetric materials in which counter-propagating waves behave differently. We derive electromagnetic material…
Nanotruss structures made of carbon nanotubes are investigated in two conceptual applications: either as building blocks of metamaterials or for nanostructural applications. The nanotrusses are optimized for different purposes, including…
Nanomagnets form the building blocks for a gamut of miniaturized energy-efficient devices including data storage, memory, wave-based computing, sensors and biomedical devices. They also offer a span of exotic phenomena and stern challenges.…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
Over the past two decades polymer nanocomposites have received tremendous interest from industry and academia due to their advanced properties comparative to polymer blends. Many computational studies have revealed that the macroscopic…
In this paper we investigate from first principles the effect of the electron-phonon interaction in two paradigmatic nanostructures: trans-polyacetylene and polyethylene. We found that the strong electron-phonon interaction leads to the…
Multicomponent nanoparticles can be synthesized with either homogeneous or phase-segregated architectures depending on the synthesis conditions and elements incorporated. To understand the parameters that determine their structural fate,…