Related papers: Designing Fe Nanostructures at Graphene/h-BN Inter…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
When Fe, which is a typical ferromagnet using d- or f-orbital states, is combined with 2D materials such as graphene, it offers many opportunities for spintronics. The origin of 2D magnetism is from magnetic insulating behaviors, which…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…
Recently, two-dimensional nanostructures consisting of alternating graphene and boron nitride (BN) domains have been synthesized. These systems possess interesting electronic and mechanical properties, with potential applications in…
Chemical and structural diversity present in hexagonal boron nitride ((h-BN) and graphene hybrid nanostructures provide new avenues for tuning various properties for their technological applications. In this paper we investigate the…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
The mechanical properties of heterophase interfaces are critically important for the behaviour of graphene-reinforced composites. In this work, the structure, adhesion, cleavage and sliding of heterophase interfaces, formed between a…
We have investigated the initial growth of Fe on GaAs(110) by means of density functional theory. In contrast to the conventionally used (001)-surface the (110)-surface does not reconstruct. Therefore, a flat interface and small diffusion…
The electronic properties graphene nanoflakes (GNFs) with embedded hexagonal boron nitride (hBN) domains are investigated by combined {\it ab initio} density functional theory calculations and machine learning techniques. The energy gaps of…
Coupled hybrid nanostructures are demonstrated using the combination of lithographically patterned graphene on top of a two-dimensional electron gas (2DEG) buried in a GaAs/AlGaAs heterostructure. The graphene forms Schottky barriers at the…
In this work, we have studied the chemical and magnetic interactions of Fe$_n$ ; n=1-6 clusters with vacancy defects (monovacancy to correlated vacancies with six missing C atoms) in a graphene sheet by ab-initio density functional…
Hybrid Graphene/magnetic structures offer a unique playground for fundamental research, and opportunities for emerging technologies. Graphene-spaced ultrathin structures with antiferromagnetic exchange-coupling (AFC) seem a relevant…
The thermal stability of graphene/graphane nanoribbons (GGNRs) is investigated using density functional theory. It is found that the energy barriers for the diffusion of hydrogen atoms on the zigzag and armchair interfaces of GGNRs are 2.86…
We present electronic structure calculations of few-layer epitaxial graphene nanoribbons on SiC(0001). Trough an atomistic description of the graphene layers and the substrate within the extended H\"{u}ckel Theory and real/momentum space…
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…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
We study the properties of edge states in in-plane heterostructures made of adjacent zigzag graphene and BN ribbons. While in pure zigzag graphene nanoribbons, gapless edge states are nearly flat and cannot contribute significantly to the…
Nanographite systems, where graphene sheets of the orders of the nanometer size are stacked, show novel magnetic properties, such as, spin-glass like behaviors and the change of ESR line widths in the course of gas adsorptions. We…
Suspended graphene membrane presents a particular structure with fundamental interests and applications in nanomechanics, thermal transport and optoelectronics. Till now, the commonly used geometries are still quite simple and limited to…