Related papers: Tunable skewed edges in puckered structures
The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…
Using density functional theory calculations, we have studied the edge-functionalization of armchair graphene nanoribbons (AGNRs) with pentagonal-hexagonal edge structures. While the AGNRs with pentagonal-hexagonal edge structures (labeled…
We investigate the effects of long-range potential fluctuations and electron-electron interactions on electronic and magnetic properties of graphene nanoribbons with zigzag edges using an extended mean-field Hubbard model. We show that…
Towards spin selective electronics made of three coordinated carbon atoms, here we computationally propose robust and reversibly bias driven evolution of pristine undoped graphene nano-ribbons(GNR) into ferromagnetic-semiconductor, metal or…
The search for half-metals and spin-gapless semiconductors has attracted extensive attention in material design for spintronics. Existing progress in such a search often requires peculiar atomistic lattice configuration and also lacks…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
In the present work, the structural, magnetic, and electronic properties of the two- and one-dimensional honeycomb structures of recently synthesized MnO [Zhang et al. Nat. Commun., 20, 1073-1078 (2021)] are investigated by using first…
Two mechanisms that drive metal-to-semiconductor transitions in single-walled carbon nanotubes are theoretically analyzed through a simple tight-binding model. By considering simple structural trends, the results demonstrate that…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional…
We investigate transport properties through nano-ribbons of thin topological insulators irradiated by high frequency light with circular polarization. By using high frequency regime, a coherent and quantized transport through the…
Edge termination plays a vital role in determining the properties of 2D materials. By performing compelling ab initio simulations, a lowest-energy U-edge [ZZ(U)] reconstruction is revealed in the bilayer phosphorene. Such reconstruction…
When a nanoribbon is bent under a homogeneous external magnetic field, the effective magnetic field inside becomes either homogeneous or inhomogeneous, depending on the direction of the field. This enables the selective creation of bulk,…
In recent years, single element two-dimensional atom crystal materials have aroused extensive interest in many applications. Blue phosphorus, successfully synthesized on Au substrate by molecular beam epitaxy not long ago, shows unusual…
This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface…
Using a multi-orbital tight-binding model, we have studied the edge states of zigzag silicene, germanene, and stanene nanoribbons (ZSiNRs, ZGeNRs and ZSnNRs, respectively) in the presence of the Coulomb interaction and a vertical electric…
The conductance of metallic graphene nanoribbons (GNRs) with single defects and weak disorder at their edges is investigated in a tight-binding model. We find that a single edge defect will induce quasi-localized states and consequently…
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…
We analyze the electronic structure of twisted bilayer graphene (TBG) nanoribbons close to the magic angle. We describe a transition from an incomplete to a complete moir\'e structure. By considering zigzag and armchair edge terminations,…
Novel physical properties have been reported recently by stacking graphene-like systems in different configurations. Here, we explore the nature of emergent localized states at the edges of twisted bilayer graphene nanoribbons. Based on an…