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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…
Transparent and conductive films (TCFs) are of great technological importance. The high transmittance, electrical conductivity and mechanical strength make single-walled carbon nanotubes (SWCNTs) a good candidate for their raw material.…
The absence of backscattering in metallic nanotubes as well as perfect Klein tunneling in potential barriers in graphene are the prominent electronic characteristics of carbon nanostructures. We show that the phenomena can be explained by a…
The method for production of atomic chains by heating of graphene nanoribbons (GNRs) is proposed and studied by molecular dynamics simulations. The Brenner potential is revised to adequately describe formation of atomic chains, edges and…
Using the partition-free time-dependent Landauer-B{\"u}ttiker formalism for transient current correlations, we study the traversal times taken for electrons to cross graphene nanoribbon (GNR) molecular junctions. We demonstrate electron…
Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or Boron atoms at the edges. A field effect…
The performance of field effect transistors based on an single graphene ribbon with a constriction and a single back gate are studied with the help of atomistic models. It is shown how this scheme, unlike that of traditional…
Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…
Carbon nanotubes (CNT) belong to the most promising new materials which can in the near future revolutionize the conventional electronics. When sandwiched between ferromagnetic electrodes, the CNT behaves like a spacer in conventional…
Contributing to the need of new graphene nanoribbon (GNR) structures that can be synthesized with atomic precision, we have designed a reactant that renders chiral (3,1) - GNRs after a multi-step reaction including Ullmann coupling and…
We employ classical molecular dynamics to study the nonlinear thermal transport in graphene nanoribbons (GNRs). For GNRs under large temperature biases beyond linear response regime, we have observed the onset of negative differential…
We theoretically design a graphene-based all-organic ferromagnetic semiconductor by terminating zigzag graphene nanoribbons (ZGNRs) with organic magnets. A large spin-split gap with 100% spin polarized density of states near the Fermi…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
Engineering sublattice imbalance within the unit cell of bottom-up synthesized graphene nanoribbons (GNRs) represents a versatile tool for realizing custom-tailored quantum nanomaterials. The interaction between low-energy zero-modes (ZMs)…
The ground state of a graphene sheet at charge neutrality in a perpendicular magnetic field remains enigmatic, with various experiments supporting canted antiferromagnetic, bond ordered, and even charge density wave phases. A promising…
Chemically synthesized "cove"-type graphene nanoribbons (cGNRs) of different widths were brought into dispersion and drop-cast onto exfoliated hexagonal boron nitride (hBN) on a Si/SiO2 chip. With AFM we observed that the cGNRs form ordered…
Finite graphene nanoribbon (GNR) heterostructures host intriguing topological in-gap states (Rizzo, D. J. et al.~\textit{Nature} \textbf{2018}, \textit{560}, 204]). These states may be localized either at the bulk edges, or at the ends of…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
Graphene/silicon heterostructures have attracted tremendous interest as a new platform for diverse electronic and photonic devices such as barristors, solar cells, optical modulators, and chemical sensors. The studies to date largely focus…