Growth of a uniform oxide film with a tunable thickness on two-dimensional transition metal dichalcogenides is of great importance for electronic and optoelectronic applications. Here we demonstrate homogeneous surface oxidation of atomically thin WSe2 with a self-limiting thickness from single- to trilayers. Exposure to ozone (O3) below 100 °C leads to the lateral growth of tungsten oxide selectively along selenium zigzag-edge orientations on WSe2. With further O3 exposure, the oxide regions coalesce and oxidation terminates leaving a uniform thickness oxide film on top of unoxidized WSe2. At higher temperatures, oxidation evolves in the layer-by-layer regime up to trilayers. The oxide films formed on WSe2 are nearly atomically flat. Using photoluminescence and Raman spectroscopy, we find that the underlying single-layer WSe2 is decoupled from the top oxide but hole-doped. Our findings offer a new strategy for creating atomically thin heterostructures of semiconductors and insulating oxides with potential for applications in electronic devices.

We perform first-principles calculations based on density functional theory to study quasi onedimensional edge-passivated (with hydrogen) zigzag graphene nanoribbons (ZGNRs) of various widths with chemical dopants, boron and nitrogen, keeping the whole system isoelectronic. Gradual increase in doping concentration takes the system finally to zigzag boron nitride nanoribbons (ZBNNRs). Our study reveals that, for all doping concentrations the systems stabilize in antiferromagnetic ground states. Doping concentrations and dopant positions regulate the electronic structure of the nanoribbons, exhibiting both semiconducting and half-metallic behaviors as a response to the external electric field. Interestingly, our results show that ZBNNRs with terminating polyacene unit exhibit half-metallicity irrespective of the ribbon width as well as applied electric field, opening a huge possibility in spintronics device applications.Nanomaterials of carbon, like nanotubes, fullerenes, etc., have been of great interest in condensed-matter and material science because of their novel low-dimensional properties [1,2]. Over past few decades, cutting edge research has been carried out for advanced device integration, exploring the electronic and mechanical properties of these systems. The recent addition in this journey is graphene: a strictly two-dimensional flat monolayer of carbon atoms tightly packed into a honeycomb lattice [3,4]. Since its innovation [5,6,7], it has made possible the understanding of various properties in two dimensions, by simple experiments and has opened up huge possibilities for electronic device fabrications [8,9,10]. A large number of theoretical and experimental groups all over the world have gathered on this two dimensional platform to search for the "plenty of room" at this reduced dimension [11].Electronic properties of low dimensional materials are mainly governed by their size and geometry. Recent experimental sophistications permit the preparation of finite size quasi one dimensional graphene, named as graphene nanoribbons (GNRs) of varying widths, either by cutting mechanically exfoliated graphenes and patterning by lithographic techniques [12,13] or by tuning the epitaxial growth of graphenes [14,15]. Different geometrical terminations of the graphene monolayer give rise to two different edge geometries of largely varying electronic properties, namely, zigzag and armchair graphene. Several theoretical models, e.g., tight-binding model within Schrodinger [16,17,18], Dirac formalism for mass less fermions [19,20,21], density functional theory (DFT) etc. have been applied to explore the electronic and band structure properties of GNRs. There exists a few many-body studies, exploring the electronic and magnetic properties of these systems [22,23].DFT studies suggest that, the anti-ferromagnetic quasi one-dimensional (1D) zigzag edge graphene nanoribbons (ZGNRs) show half-metallicity at a finite external elec- tric field across the ribbon width within both local density approximation (LDA) [24] and g...

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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 ground state of edge passivated (with hydrogen) ZGNRs prefers to be anti-ferromagnetic, the doping of both the edges with Boron atoms stabilizes the system in a ferromagnetic ground state. Both the local and semi-local exchange-correlations result in half-metallicity in edge passivated ZGNRs at a finite cross-ribbon electric field. However, the ZGNR with Boron edges shows half-metallic behavior irrespective of the ribbonwidth even in absence of electric field and this property sustains for any field strength, opening a huge possibility of applications in spintronics.

We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene lattice gets destroyed at the edges making the ground state of the zigzag GNRs a high spin state, whereas the ground state of the armchair GNRs remains a singlet. Our calculations of charge and spin densities suggest that, although the electron density prefers to accumulate on the edges, instead of spin polarization, the up and down spins prefer to mix throughout the GNR lattice. While the many body charge gap results in insulating behavior for both kinds of GNRs, the conduction upon application of electric field is still possible through the edge channels because of their high electron density. Analysis of optical states suggest differences in quantum efficiency of luminescence for zigzag and armchair GNRs, which can be probed by simple experiments.