相关论文: Half metallic and insulating phases in BN/Graphene…

First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…

Interfacial interactions in two parallel-stacked hexagonal boron-nitride (hBN) layers facilitate sliding ferroelectricity, enabling novel device functionalities. Additionally, when Bernal or twisted bilayer graphene is aligned with an hBN…

We investigate the electromechanical response of doubly clamped graphene nanoribbons to a transverse gate voltage. An analytical model is developed to predict the field-induced deformation of graphene nanoribbons as a function of field…

The three-fold symmetry of planar boron nitride, the III-V analog to graphene, prohibits an electric polarization in its ground state, but this symmetry is broken when the sheet is wrapped to form a BN nanotube. We show that this leads to…

We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap.…

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…

Graphene field-effect transistors are fabricated utilizing single-crystal hexagonal boron nitride (h-BN), an insulating isomorph of graphene, as the gate dielectric. The devices exhibit mobility values exceeding 10,000 cm2/V-sec and current…

Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…

We study in this paper the edge polarizations and their consequences for a biased Bernal stacked bilayer graphene nanoribbon with zigzag termination. The magnetic states are classified according to the interlayer and intralayer couplings…

The effects of edge chemistry on the relative stability and electronic properties of zigzag boron nitride nanoribbons (ZBNNRs) are investigated. Among all functional groups considered, fully hydroxylated ZBNNRs are found to be the most…

Graphene on a substrate will suffer an inversion-symmetry-breaking (ISB) lattice potential. Taking electron-electron interaction into account, we study in this paper the possibility of half-metallicity and noncollinear (NC) magnetic phase…

We investigate high-harmonic generation in graphene heterostructures consisting of metallic nanoribbons separated from a graphene sheet by either a few-nanometer layer of aluminum oxide or an atomic monolayer of hexagonal boron nitride. The…

The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…

Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…

The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…

Using first-principles density functional theoretical analysis, we predict coexisting ferroelectric and semi-metallic states in two-dimensional monolayer of h-NbN subjected to electric field and in-plane strain ($\epsilon$). At strains…

In this paper, we propose a practical way to stabilize half-hydrogenated graphene (graphone). We show that the dipole moments induced by an hexagonal-boron nitride (h-BN) substrate on graphene stabilize the hydrogen atoms on one sublattice…

In this paper, we develop an analytical approach to predict the field-induced alignment of cantilevered graphene nanoribbons. This approach is validated through molecular simulations using a constitutive atomic electrostatic model. Our…