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Register a new userSimulated scanning tunneling microscopy images of few-layer-phosphorus capped by graphene and hexagonal boron nitride monolayers
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Added by
Salvador Barraza-Lopez
Publication date
2014
fields
Physics
and research's language is
English
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Elemental phosphorous is believed to have several stable allotropes that are energetically nearly degenerate, but chemically reactive. To prevent chemical degradation under ambient conditions, these structures may be capped by monolayers of hexagonal boron nitride ({em h}-BN) or graphene. We perform {em ab initio} density functional calculations to simulate scanning tunneling microscopy (STM) images of different layered allotropes of phosphorus and study the effect of capping layers on these images. We find that protective monolayers of insulating {em h}-BN allow to distinguish between the different structural phases of phosphorus underneath, even though the images are filtered through only nitrogen atoms that appear transparent. No such distinction is possible for phosphorus films capped by semimetallic graphene that masks the underlying structure. Our results suggest that the real-space imaging capability of STM is not hindered by selected capping layers that protect phosphorus surfaces.
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Defects play a key role in determining the properties of most materials and, because they tend to be highly localized, characterizing them at the single-defect level is particularly important. Scanning tunneling microscopy (STM) has a history of imaging the electronic structure of individual point defects in conductors, semiconductors, and ultrathin films, but single-defect electronic characterization at the nanometer-scale remains an elusive goal for intrinsic bulk insulators. Here we report the characterization and manipulation of individual native defects in an intrinsic bulk hexagonal boron nitride (BN) insulator via STM. Normally, this would be impossible due to the lack of a conducting drain path for electrical current. We overcome this problem by employing a graphene/BN heterostructure, which exploits graphenes atomically thin nature to allow visualization of defect phenomena in the underlying bulk BN. We observe three different defect structures that we attribute to defects within the bulk insulating boron nitride. Using scanning tunneling spectroscopy (STS), we obtain charge and energy-level information for these BN defect structures. In addition to characterizing such defects, we find that it is also possible to manipulate them through voltage pulses applied to our STM tip.
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion energies for different crystallographic stacking configurations and show that the interlayer bonding is due to long-range van der Waals forces. The interplay of elastic and adhesion energies is shown to lead to stacking disorder and moire structures. Band structure calculations reveal substrate induced mass terms in graphene which change their sign with the stacking configuration. The dispersion, absolute band gaps and the real space shape of the low energy electronic states in the moire structures are discussed. We find that the absolute band gaps in the moire structures are at least an order of magnitude smaller than the maximum local values of the mass term. Our results are in agreement with recent STM experiments.
When a crystal is subjected to a periodic potential, under certain circumstances (such as when the period of the potential is close to the crystal periodicity; the potential is strong enough, etc.) it might adjust itself to follow the periodicity of the potential, resulting in a, so called, commensurate state. Such commensurate-incommensurate transitions are ubiquitous phenomena in many areas of condensed matter physics: from magnetism and dislocations in crystals, to vortices in superconductors, and atomic layers adsorbed on a crystalline surface. Of particular interest might be the properties of topological defects between the two commensurate phases: solitons, domain walls, and dislocation walls. Here we report a commensurate-incommensurate transition for graphene on top of hexagonal boron nitride (hBN). Depending on the rotational angle between the two hexagonal lattices, graphene can either stretch to adjust to a slightly different hBN periodicity (the commensurate state found for small rotational angles) or exhibit little adjustment (the incommensurate state). In the commensurate state, areas with matching lattice constants are separated by domain walls that accumulate the resulting strain. Such soliton-like objects present significant fundamental interest, and their presence might explain recent observations when the electronic, optical, Raman and other properties of graphene-hBN heterostructures have been notably altered.
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether intercalated metal atoms and vacancies can mediate interfacial coupling and influence the structural and electronic properties of the graphene/hBN heterostructure. Metal impurity atoms (Li, K, Cr, Mn, Co, and Cu) as extrinsic defects between the graphene and hBN sheets produce $n$-doped graphene. We also consider intrinsic vacancy defects and find that a boron monovacancy in hBN act as a magnetic dopant for graphene whereas a nitrogen monovacancy in hBN serves as a nonmagnetic dopant for graphene. In contrast, smallest triangular vacancy defects in hBN are unlikely to result in significant changes in the electronic transport of graphene. Our findings reveal that the hBN layer with some vacancies or metal impurities enhance the interlayer coupling in the graphene/hBN heterostructure with respect to charge doping and electron scattering.
We investigate tunneling in metal-insulator-metal junctions employing few atomic layers of hexagonal boron nitride (hBN) as the insulating barrier. While the low-bias tunnel resistance increases nearly exponentially with barrier thickness, subtle features are seen in the current-voltage curves, indicating marked influence of the intrinsic defects present in the hBN insulator on the tunneling transport. In particular, single electron charging events are observed, which are more evident in thicker-barrier devices where direct tunneling is substantially low. Furthermore, we find that annealing the devices modifies the defect states and hence the tunneling signatures.
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