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Hybrid electric vehicles and portable electronic systems use supercapacitors for energy storage owing to their fast charging discharging rates, long life cycle, and low maintenance. Specific capacitance is regarded as one of the most…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
The interface between a liquid and a solid is the location of plethora of intrincate mechanisms at the nanoscale, at the root of their specific emerging properties in natural processes or technological applications. However, while the…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Energy degeneracy in physical systems may be induced by symmetries of the Hamiltonian, and the resonance of degeneracy states in carbon nanostructures can effectively enhance the stability of the system. Combining the octet rule, we…
Possible applications of carbon nanotubes in nanoelectromechanical systems (NEMSs) based on rela-tive motion and interaction of nanotubes walls are considered for wide set of NEMS. This set includes nanomotors, nanoactuator, nanorelay,…
Research into electronic nanomaterials has recently seen a growing focus into the synthesis of structures with unconventional curved geometries including bent wires in planar systems and three-dimensional architectures obtained by rolling…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
In this paper we study the electronic properties of carbon nanocones with one and two nappes, with pentagonal and heptagonal defects in their lattices. We use the continuum model, which is based on a Dirac-like Hamiltonian with the…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…
We study theoretically the electronic structure, transport and optical properties for a zigzag single-wall carbon nanotube connected to two normal conductor leads under the irradiation of an external electromagnetic field at low…
The outstanding multidisciplinary applicability of nanomaterials has paved the path for the rapid advancement of nanoscience during the last few decades. Such technological progress subsequently results in an inevitable environmental…
The bending of a carbon nanotube is studied by considering the structural evolution of a carbon nanotorus from elastic deformation to the onset of the kinks and eventually to the collapse of the walls of the nanotorus. The changes in the…
Nanotechnologies are attracting increasing investments from both governments and industries around the world, which offers great opportunities to explore the new emerging nanodevices, such as the Carbon Nanotube and Nanosensors. This…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…