相关论文: Inducing and Optimizing Magnetism in Graphene Nano…
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…
The electronic properties of graphene nano-flakes (GNFs) with different edge passivation is investigated by using density functional theory. Passivation with F and H atoms are considered: C$_{N_c}$ X$_{N_x}$ (X=F or H). We studied GNFs with…
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 unusual electronic and optical properties of armchair and zigzag graphene nanoribbons (GNRs) subject to in-plane transverse electric and perpendicular magnetic fields have been systematically investigated. Our calculations were carried…
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen…
We examine the possibility of using graphene nanoribbons (GNRs) with directly substituted chromium atoms as spintronic device. Using density functional theory, we simulate a voltage bias across a constructed GNR in a device setup, where a…
We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene…
Magnetic order emerging in otherwise non-magnetic materials as carbon is a paradigmatic example of a novel type of s-p electron magnetism predicted to be of exceptional high-temperature stability. It has been demonstrated that atomic scale…
Electronic and magnetic properties of a system of two charged vacancies in hexagonal shaped graphene quantum dots are investigated using a mean-field Hubbard model as a function of the Coulomb potential strength $\beta$ of the charge…
Motivated by the state of the art method for fabricating high density periodic nanoscale defects in graphene, the structural, mechanical and electronic properties of defect-patterned graphene nanomeshes including diverse morphologies of…
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…
Graphene is a nonmagnetic semimetal and cannot be directly used as electronic or spintronic devices. We demonstrate that graphene quantum dots (GQDs) can exhibit strong edge magnetism and tunable energy gaps due to the presence of localized…
We have investigated electronic and magnetic properties of graphene nanodisks (nanosize triangular graphene) as well as electromechanical properties of graphene nanojunctions. Nanodisks are nanomagnets made of graphene, which are robust…
Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
The electronic properties of armchair graphene nanoribbons (AGNRs) can be significantly modified from semiconducting to metallic states, by applying a uniform perpendicular magnetic field (B-field). Here, we theoretically study the bandgap…
The long spin-diffusion length, spin-lifetimes and excellent optical absorption coefficient of graphene provide an excellent platform for building opto-electronic devices as well as spin-based logic in a nanometer regime. In this study, by…
Graphene nanostructures can be engineered with atomic precision to display customized electronic states with application in spintronics or quantum technologies. In order to take advantage of their full potential, their charge and spin state…
Motivated by recent experimental results for zero-line modes (ZLMs) in a bilayer graphene system [Nature Nanotechnol. 11, 1060 (2016)], we systematically studied the influence of a magnetic field on ZLMs and demonstrated the physical origin…
In recent years, bottom-up synthesis procedures have achieved significant advancements in atomically-controlled growth of several-nanometer-long graphene nanoribbons with armchair-shaped edges (AGNRs). This greatly encourages us to explore…
Topological design of pi-electrons in zigzag-edged graphene nanoribbons (ZGNRs) leads to a wealth of magnetic quantum phenomena and exotic quantum phases. Symmetric ZGNRs typically exhibit antiferromagnetically coupled spin-ordered edge…