Related papers: A stable path to ferromagnetic hydrogenated graphe…
Vertical and lateral heterogeneous structures of two-dimensional (2D) materials have paved the way for pioneering studies on the physics and applications of 2D materials. A hybridized hexagonal boron nitride (h-BN) and graphene lateral…
We present an ab initio study of the structural, electronic, and quantum transport properties of B-N-complex edge-doped graphene nanoribbons (GNRs). We find that the B-N edge codop-ing is energetically a very favorable process and…
Deposition of graphene on top of hexagonal boron nitride (h-BN) was very recently demonstrated while graphene is now routinely grown on Ni. Because the in-plane lattice constants of graphite, h-BN, graphite-like BC2N and of the close-packed…
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 density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these…
A major challenge of spintronics is in generating, controlling and detecting spin-polarized current. Manipulation of spin-polarized current, in particular, is difficult. We demonstrate here, based on calculated transport properties of…
The basal plane of graphene can function as a selective barrier that is permeable to protons but impermeable to all ions and gases, stimulating its use in applications such as membranes, catalysis and isotope separation. Protons can…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
Graphone is a half-hydrogenated graphene. The structure of graphone is illustrated as trigonal adsorption of hydrogen atoms on graphene at first. However, we found the trigonal adsorption is unstable. We present an illustration in detail to…
The grain boundaries (GBs) of a graphene surface were extensively studied because GBs with specific defect configurations result in the formation of new curved structures, which can be treated as new carbon allotropes. We studied the…
We theoretically investigate the electronic structures of moir\'{e} superlattices arising in monolayer / bilayer graphene stacked on hexagonal boron nitride (hBN) in presence and absence of magnetic field. We develop an effective continuum…
Since its discovery, graphene has been a promising material for spintronics: its low spin-orbit coupling, negligible hyperfine interaction, and high electron mobility are obvious advantages for transporting spin information over long…
Heterostructures made from van der Waals materials provide a template to investigate proximity effects at atomically sharp heterointerfaces. In particular, near-field charge and energy transfer in heterostructures made from semiconducting…
The substrate material of monolayer graphene influences the charge carrier mobility by various mechanisms. At room temperature, the scattering of conduction electrons by phonon modes localized at the substrate surface can severely limit the…
We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…
Rhombohedral graphene (rG) aligned with hexagonal boron nitride (hBN) has been shown to host flat bands that stabilize various strongly correlated quantum phases, including Mott insulators, integer, and fractional quantum anomalous Hall…
Using first-principles calculations, we show that the formation of carbohydrate directly from carbon and water is energetically favored when graphene membrane is subjected to aqueous environment with difference in chemical potential across…
First-principles density functional theory (DFT) study of embedding V and Nb atom in monovacant and divacant graphene is reported. Complete/almost complete spin polarization is verified for V/Nb embedding in MV/DV graphene. The origin of…
We experimentally study the electronic spin transport in hBN encapsulated single layer graphene nonlocal spin valves. The use of top and bottom gates allows us to control the carrier density and the electric field independently. The spin…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…