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We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
The coherent electron transport along zigzag and metallic armchair graphene nanoribbons in the presence of one or two vacancies is investigated. Having in mind atomic scale tunability of the conductance fingerprints, the primary focus is on…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
Thermal rectification in thickness asymmetric graphene nanoribbons connecting single-layer with multi-layer graphene is investigated by using classical nonequilibrium molecular dynamics. It is reported that the graphene nanoribbons with…
Germanene nanoribbons, with buckled structures, exhibit unique electronic properties. The complicated relations among the quantum confinement, the spin-orbital coupling, the magnetic quantization, the electric-field dominated quantum…
We study the electronic and transport properties of heterostructures formed by armchair graphene nanoribbons with intersections of finite length. We describe the system by a tight-binding model and calculate the density of states and the…
Graphene nanoribbons (GNRs) have attracted considerable interest as their atomically tunable structure makes them promising candidates for future electronic devices. However, obtaining detailed information about the length of GNRs has been…
Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in…
Magnetic materials and nanostructures based on carbon offer unique opportunities for future technological applications such as spintronics. This article reviews graphene-derived systems in which magnetic correlations emerge as a result of…
We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type…
We study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…
Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…
The rapid development of fabrication of functional high-quality graphene-like nanoribbons has increasingly reliant on integration of diverse nanofabrication platforms. The demand for innovative techniques to enable the exploration and…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We explore nanoribbons from topological two-dimensional stanene as channel material in tunnel field effect transistors. This novel technological option offers the possibility to build pure one-dimensional (1D) channel devices (comprised of…
The excellent mechanical properties make graphene promising for realizing nanomechanical resonators with high resonant frequencies, large quality factors, strong nonlinearities, and the capability to effectively interface with various…
In the framework of density functional theory (DFT) calculations we investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric…
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…
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…
The conductivity of armchair graphene nanoribbons in the presence of short-range impurities and edge roughness is studied theoretically using the Boltzmann transport equation for quasi-one-dimensional systems. As the number of occupied…