相关论文: Potential barrier of Graphene edges

In this work, we present a systematic first-principles density-functional theory based study of geometry, electronic structure, and optical properties of armchair phosphorene nanoribbons (APNRs), with the aim of understanding the influence…

It has been known that edge states of a graphite ribbon are zero-energy, localized eigen-states. We show that next nearest-neighbor hopping process decreases the energy of the edge states at zigzag edge with respect to the Fermi energy. The…

We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…

According to the tight-binding approximation, we investigate the electronic structures of graphene ribbons with zigzag shaped edges (ZGRs) and armchair shaped edges (AGRs) drawn by the tensile force, and obtain the analytic relations…

The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…

The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…

First principles density-functional theory calculations were performed to study the effects of strain, edge passivation, and surface functional species on the structural and electronic properties of armchair graphene nanoribbons (AGNRs)…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…

Using first-principles density-functional theory, we study the electronic structure of multilayer graphene nanoribbons as a function of the ribbon width and the external electric field, applied perpendicular to the ribbon layers. We…

The flat band of edge states which occur in the simple tight-binding lattice model of graphene with a zig-zag edge have long been conjectured to take up a ferromagnetic configuration. In this work we demonstrate that, for a large class of…

The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…

The edge states that emerge at hydrogen-terminated zigzag edges embedded in dominant armchair edges of graphite are carefully investigated by ultrahigh-vacuum scanning tunneling microscopy (STM) measurements. The edge states at the zigzag…

Graphyne, a single atomic layer structure of the carbon six-member rings connected by one acetilenic linkage, is a promising anode of rechargeable batteries. In this paper, a first-principle study has been carried out on graphyne as a new…

We elucidate on the low mobility and charge traps of the chemically reduced graphene oxide (RGO) sheets by measuring and analyzing temperature dependent current-voltage characteristics. The RGO sheets were assembled between source and drain…

Two dimensional few-layer black phosphorus crystal structures have recently fabricated and demonstrated great potential in applications of electronics. In this work, we employed first principles density functional theory calculations to…

The edges of nanoscopic objects determine most of their properties. For this reason the edges of honeycomb carbon--always considered either zigzag- or armchair-like--need special attention. In this report we provide experimental evidence…

The present study explores the edge states in a finite-width graphene ribbon and a semi-infinite geometry subject to a perpendicular magnetic field and an in-plane electric field, applied perpendicular to a zigzag edge. To accomplish this,…

By considering the continuous model for graphene, we analytically study a special gauge field for the edge state. The gauge field explains the properties of the edge state such as the existence only on the zigzag edge, the partial…