Related papers: Current-induced runaway vibrations in dehydrogenat…
The effect of electronic current on the atomic motion still poses many open questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced non-conservative forces (NC) and Berry-phase…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
We calculate the local current density in pristine armchair graphene nanoribbons (AGNRs) with varying width, $N_\mathrm{C}$, employing a density-functional-theory-based ab initio transport formalism. We observe very pronounced current…
The current-voltage (I-V) characteristics of armchair graphene nanoribbons under a local uniaxial tension are investigated by using first principles quantum transport calculations. It is shown that for a given value of bias-voltage, the…
We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-equilibrium situation can influence the electronic density…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
Today graphene nanoribbons and other graphene-based nanostructures can be synthesized with atomic precision. But while investigations have concentrated on straight graphene ribbons of fixed crystal orientation, ribbons with intrinsic…
Graphene nanoribbons (GNRs) are thin strips of graphene with unique properties due to their structure and nanometric dimensions. They stand out as basic components for the construction of different types of nanoelectromechanical systems…
One-dimensional diffusion of Co ad-atoms on graphene nanoribbons has been induced and investigated by means of scanning tunnelling microscopy (STM). To this end, the nanoribbons and the Co ad-atoms have been imaged before and after…
We study dc and ac transport along armchair graphene nanoribbons using the ${\bf k\cdot p}$ spectrum and eigenfunctions and general linear-response expressions for the conductivities. Then we contrast the results with those for transport…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of…
We performed an investigation concerning bipolaron dynamics in armchair graphene nanoribbons (AGNRs) under the influence of different electric field and electron-phonon coupling regimes. By studying the response to the electric excitation,…
Control of the edge topology of graphene nanostructures is critical to graphene-based electronics. A means of producing atomically smooth zigzag edges using electronic current has recently been demonstrated in experiments [Jia et al.,…
Understanding the current-induced vibrational dynamics in molecular nanojunctions is critical for gaining insight into the stability of such systems. While it is well known that Joule heating at higher bias voltages plays an important role…
We conduct a theoretical examination of the electronic and magnetic characteristics of end-modified 7-atom wide armchair graphene nanoribbons (AGNRs). Our investigation is performed within the framework of a single-band Hubbard model,…
We used a complete tight-binding band structure of graphene nanoribbon to obtain, for the first time, analytical techniques for observing photon assisted transport, and dynamic localization of electrons in the graphene nanoribbons. When the…
A graphene nano-ribbon with armchair edges is known to have no edge state. However, if the nano-ribbon is in the quantum spin Hall (QSH) state, then there must be helical edge states. By folding a graphene ribbon to a ring and threading it…
We investigate the electromechanical response of doubly clamped graphene nanoribbons to a transverse gate voltage. An analytical model is developed to predict the field-induced deformation of graphene nanoribbons as a function of field…