Oriented Graphene Nanoribbons Embedded in Hexagonal Boron Nitride Trenches

Graphene nanoribbons (GNRs) are ultra-narrow strips of graphene that have the potential to be used in high-performance graphene-based semiconductor electronics. However, controlled growth of GNRs on dielectric substrates remains a challenge. Here, we report the successful growth of GNRs directly on hexagonal boron nitride substrates with smooth edges and controllable widths using chemical vapour deposition. The approach is based on a type of template growth that allows for the in-plane epitaxy of mono-layered GNRs in nano-trenches on hexagonal boron nitride with edges following a zigzag direction. The embedded GNR channels show excellent electronic properties, even at room temperature. Such in-plane hetero-integration of GNRs, which is compatible with integrated circuit processing, creates a gapped channel with a width of a few benzene rings, enabling the development of digital integrated circuitry based on GNRs.Comment: 32 pages, 4 figures, Supplementary informatio

A First-Principles Study of Zinc Oxide Honeycomb Structures

We present a first-principles study of the atomic, electronic, and magnetic properties of two-dimensional (2D), single and bilayer ZnO in honeycomb structure and its armchair and zigzag nanoribbons. In order to reveal the dimensionality effects, our study includes also bulk ZnO in wurtzite, zincblende, and hexagonal structures. The stability of 2D ZnO, its nanoribbons and flakes are analyzed by phonon frequency, as well as by finite temperature ab initio molecular-dynamics calculations. 2D ZnO in honeycomb structure and its armchair nanoribbons are nonmagnetic semiconductors but acquire net magnetic moment upon the creation of zinc-vacancy defect. Zigzag ZnO nanoribbons are ferromagnetic metals with spins localized at the oxygen atoms at the edges and have high spin polarization at the Fermi level. However, they change to nonmagnetic metal upon termination of their edges with hydrogen atoms. From the phonon calculations, the fourth acoustical mode specified as twisting mode is also revealed for armchair nanoribbon. Under tensile stress the nanoribbons are deformed elastically maintaining honeycomblike structure but yield at high strains. Beyond yielding point honeycomblike structure undergo a structural change and deform plastically by forming large polygons. The variation in the electronic and magnetic properties of these nanoribbons have been examined under strain. It appears that plastically deformed nanoribbons may offer a new class of materials with diverse properties.Comment: http://prb.aps.org/abstract/PRB/v80/i23/e23511

Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study

This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the elastic range, the electronic and magnetic properties can be strongly modified. In particular, it is shown that the band gap of a specific armchair nanoribbon is closed under strain and highest valance and lowest conduction bands are linearized. This way, the massless Dirac fermion behavior can be attained even in a semiconducting nanoribbon. Under plastic deformation, the honeycomb structure changes irreversibly and offers a number of new structures and functionalities. Cagelike structures, even suspended atomic chains can be derived between two honeycomb flakes. Present work elaborates on the recent experiments [C. Jin, H. Lan, L. Peng, K. Suenaga, and S. Iijima, Phys. Rev. Lett. 102, 205501 (2009)] deriving carbon chains from graphene. Furthermore, the similar formations of atomic chains from BN and Si nanoribbons are predicted.Comment: http://prb.aps.org/abstract/PRB/v81/i2/e02410

Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene

We investigate the electronic structure and chemical activity of rippled phosphorene induced by large compressive strains via first-principles calculation. It is found that phosphorene is extraordinarily bendable, enabling the accommodation of ripples with large curvatures. Such highly rippled phosphorene shows a strong anisotropy in electronic properties. For ripples along the armchair direction, the band gap changes from 0.84 to 0.51 eV for the compressive strain up to -20% and further compression shows no significant effect, for ripples along the zigzag direction, semiconductor to metal transition occurs. Within the rippled phosphorene, the local electronic properties, such as the modulated band gap and the alignments of frontier orbitals, are found to be highly spatially dependent, which may be used for modulating the injection and confinement of carriers for optical and photovoltaic applications. The examination of the interaction of a physisorbed NO molecule with the rippled phosphorene under different compressive strains shows that the chemical activities of the phosphorene are significantly enhanced at the top and bottom peaks of the ripples, indicated by the enhanced adsorption and charge transfer between them. All these features can be ascribed to the effect of curvatures, which modifies the orbital coupling between atoms at the ripple peaks

Mechanical and Electronic Properties of MoS2_2 Nanoribbons and Their Defects

We present our study on atomic, electronic, magnetic and phonon properties of one dimensional honeycomb structure of molybdenum disulfide (MoS$_2$) using first-principles plane wave method. Calculated phonon frequencies of bare armchair nanoribbon reveal the fourth acoustic branch and indicate the stability. Force constant and in-plane stiffness calculated in the harmonic elastic deformation range signify that the MoS$_2$ nanoribbons are stiff quasi one dimensional structures, but not as strong as graphene and BN nanoribbons. Bare MoS$_2$ armchair nanoribbons are nonmagnetic, direct band gap semiconductors. Bare zigzag MoS$_2$ nanoribbons become half-metallic as a result of the (2x1) reconstruction of edge atoms and are semiconductor for minority spins, but metallic for the majority spins. Their magnetic moments and spin-polarizations at the Fermi level are reduced as a result of the passivation of edge atoms by hydrogen. The functionalization of MoS$_2$ nanoribbons by adatom adsorption and vacancy defect creation are also studied. The nonmagnetic armchair nanoribbons attain net magnetic moment depending on where the foreign atoms are adsorbed and what kind of vacancy defect is created. The magnetization of zigzag nanoribbons due to the edge states is suppressed in the presence of vacancy defects.Comment: 11 pages, 5 figures, first submitted at November 23th, 200