相关论文: Stable ferromagnetism and doping induced half-meta…
We perform first-principles calculations based on density functional theory to study quasi one-dimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen,…
Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
We propose a unique way to control both bandgap and the magnetic properties of nanoscale graphene, which might prove highly beneficial for application in nanoelectronic and spintronic devices. We have shown that chemical doping by nitrogen…
It is known that there is a wide class of quasi-two-dimensional graphenelike nanomaterials which in many respects can outperform graphene. So, here in addition to graphene, the attention is directed to stanene (buckled honeycomb structure)…
In contrast to the well recognized transverse-electric-field-induced half-metallicity in zigzag graphene nanoribbons, here we demonstrate by first-principles calculations that zigzag graphene nanoribbons sandwiched between hexagonal boron…
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calculations. It is found that the electronic and magnetic…
Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…
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…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…
Realizing controllable room-temperature ferromagnetism in carbon-based materials is one of recent prospects. The magnetism in graphene nanostructures reported previously is mostly formed near the vacancies, zigzag edges, or impurities by…
Half-metals have been envisioned as active components in spintronic devices by virtue of their completely spin-polarized electrical currents. Actual materials hosting half-metallic phases, however, remain scarce. Here, we predict that…
Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…
We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization…
At B3LYP level of theory, we predict that the half-metallicity in zigzag edge graphene nanoribbon (ZGNR) can be realized when an external electric field is applied across the ribbon. The critical electric field to induce the…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
Zigzag graphene nanoribb ons have spin-polarized edges, anti-ferromagnetically coupled in the ground state with total spin zero. Customarily, these ribbons are made ferromagnetic by producing an imbalance between the two sublattices. Here…
As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique…
Using first-principle electronic structure calculations, we show a metal- semiconductor transition of a metallic graphene nanoribbon with zigzag edges induced by substitutional doping of Nitrogen or Boron atoms at the edges. A field effect…