相关论文: An Extended Huckel Theory based Atomistic Model fo…

We propose an analytical device model for a graphene nanoribbon field-effect transistor (GNR-FET). The GNR-FET under consideration is based on a heterostructure which consists of an array of nanoribbons clad between the highly conducting…

Based on density functional theory (DFT), we have developed algorithms and a program code to investigate the electron transport characteristics for a variety of nanometer scaled devices in the presence of an external bias voltage. We…

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…

A theoretical study of the magnetoelectronic properties of zigzag and armchair bilayer graphene nanoribbons (BGNs) is presented. Using the recursive Green's function method, we study the band structure of BGNs in uniform perpendicular…

We report a thorough study of the reducibility of edge correlation effects in graphene to much-simplified effective models for the edge states. The latter have been used before in specially tailored geometries. By a systematic investigation…

In graphene nanoribbons (GNRs), the lateral confinement of charge carriers opens a band gap, the key feature to enable novel graphene-based electronics. Successful synthesis of GNRs has triggered efforts to realize field-effect transistors…

The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…

The ab initio band structure of 2D graphene sheet is well reproduced by the third nearest neighbor tight binding model proposed by Reich et al [Phys. Rev. B 66, 035412]. For ribbon structures, the existing sets of tight binding parameters…

Finite-length armchair graphene nanoribbons can behave as one dimensional topological materials, that may show edge states in their zigzag-terminated edges, depending on their width and termination. We show here a full solution of…

The development of machine learning interatomic potentials has immensely contributed to the accuracy of simulations of molecules and crystals. However, creating interatomic potentials for magnetic systems that account for both magnetic…

The conductance, $G(E)$, through graphene nanoribbons (GNR) connected to a partially unzipped carbon nanotube (CNT) is studied in the presence of an external magnetic field applied parallel to the long axis of the tube by means of…

We present and discuss in detail practical techniques in formulating effective models to describe the dynamics of low-energy electrons in generic bilayer graphene. Starting from a tight-binding model using the $p_z$ orbital of carbon atoms…

We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization…

Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons…

Carbon-based nanostructures and graphene, in particular, evoke a lot of interest as new promising materials for nanoelectronics and spintronics. One of the most important issue in this context is the impact of external electrodes on…

The magnetic and spin transport properties of a carbon chain between two armchair graphene nanoribbon (AGNR) electrodes were studied using tight-binding Hamiltonian, mean-field Hubbard model and Landauer-Butikker formalism. The results…

First principles calculations are used to establish that the electronic structure of graphene ribbons with zig-zag edges is unstable with respect to magnetic polarisation of the edge states. The magnetic interaction between edge states is…

Recent advances in graphene nanoribbon-based research have demonstrated the controlled synthesis of chiral graphene nanoribbons (cGNR) with atomic precision using strategies of on-surface chemistry. However their electronic…

It is well-known that ferromagnetism can be realized along the zigzag graphene nanoribbon edges, but the armchair graphene nanoribbon edges (AGNEs) are nonmagnetic. Here, we achieve Heisenberg antiferromagnetic spin chains through edge…

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…