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Heterostacks formed by combining two-dimensional materials show novel properties which are of great interest for new applications in electronics, photonics and even twistronics, the new emerging field born after the outstanding discoveries…
In this work, Pt-Ti core-shell nanoparticles (NP) of 2 nm to 3 nm in size and 30000 u \pm 1500 u as specified single particle mass, deposited on flat silicon substrates by means of a mass-selected cluster beam source, were used for the…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Recently synthesized Porous 12-Atom-Wide Armchair Graphene Nanoribbons Nano Lett. 2024, 24, 10718-10723 exhibit tunable properties through periodic porosity, enabling precise control over their electronic, optical, thermal, and mechanical…
The use of Floquet theory combined with a realistic description of the electronic structure of illuminated graphene and graphene nanoribbons is developed to assess the emergence of non-adiabatic and non-perturbative effects on the…
Using density functional theory calculations, we have examined the structural stability, electronic, magnetic and optical properties of rectangular shaped quantum dots (QDs) of graphene (G), Boron Nitride (BN) and their hybrids. Different…
We model optical absorption of monolayer and bilayer graphene on hexagonal boron nitride for the case of closely-aligned crystal lattices. We show that perturbations with different spatial symmetry can lead to similar absorption spectra. We…
Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…
We investigate the electronic properties of heterostructures based on ultrathin hexagonal boron nitride (h-BN) crystalline layers sandwiched between two layers of graphene as well as other conducting materials (graphite, gold). The tunnel…
This study delves into the fundamental properties of graphene and boron nitride (BN) nanostructures, exploring their torsional energy characteristics within the framework of Teleparallel Equivalent of General Relativity (TEGR). By…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
We investigated the atomic structures, Raman spectroscopic and electrical transport properties of individual graphene nanoribbons (GNRs, widths ~10-30 nm) derived from sonochemical unzipping of multi-walled carbon nanotubes (MWNTs).…
We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D)…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
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…
The discoveries of numerous exciting phenomena in twisted bilayer graphene (TBG) are stimulating significant investigations on moir\'e structures that possess a tunable moir\'e potential. Optical response can provide insights into the…
Assembled metal/insulator nanoparticles with a core/shell geometry provide access to materials containing a large number (>106) of tunneling barriers. We demonstrate the production of ceramic coated metal nanoparticles exhibiting an…
Graphene nanoplatelets (GnPs) are promising candidates for gas sensing applications because they have a high surface area to volume ratio, high conductivity, and a high temperature stability. Also, they cost less to synthesize, and they are…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…