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Register a new userEffect of structural relaxation on the electronic structure of graphene on hexagonal boron nitride
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We performed calculations of electronic, optical and transport properties of graphene on hBN with realistic moire patterns. The latter are produced by structural relaxation using a fully atomistic model. This relaxation turns out to be crucially important for electronic properties. We describe experimentally observed features such as additional Dirac points and the Hofstadter butterfly structure of energy levels in a magnetic field. We find that the electronic structure is sensitive to many-body renormalization of the local energy gap.
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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.
We study the stability and electronic structure of magic-angle twisted bilayer graphene on the hexagonal boron nitride (TBG/BN). Full relaxation has been performed for commensurate supercells of the heterostructures with different twist angles ($theta$) and stackings between TBG and BN. We find that the slightly misaligned configuration with $theta = 0.54^circ$ and the AA/AA stacking has the globally lowest total energy due to the constructive interference of the moir{e} interlayer potentials and thus the greatly enhanced relaxation in its $1 times 1$ commensurate supercell. Gaps are opened at the Fermi level ($E_F$) for small supercells with the stackings that enable strong breaking of the $C_2$ symmetry in the atomic structure of TBG. For large supercells with $theta$ close to those of the $1 times 1$ supercells, the broadened flat bands can still be resolved from the spectral functions. The $theta = 0.54^circ$ is also identified as a critical angle for the evolution of the electronic structure with $theta$, at which the energy range of the mini-bands around $E_F$ begins to become narrower with increasing $theta$ and their gaps from the dispersive bands become wider. The discovered stablest TBG/BN with a finite $theta$ of about $0.54^circ$ and its gapped flat bands agree with recent experimental observations.
In this Letter, we derive an effective theory of graphene on a hexagonal Boron Nitride (h-BN) substrate. We show that the h-BN substrate generically opens a spectral gap in graphene despite the lattice mismatch. The origin of that gap is particularly intuitive in the regime of strong coupling between graphene and its substrate, when the low-energy physics is determined by the topology of a network of zero energy modes. For twisted graphene bilayers, where inversion symmetry is present, this network percolates through the system and the spectrum is gapless. The breaking of that symmetry by h-BN causes the zero energy modes to close into rings. The eigenstates of these rings hybridize into flat bands with gaps in between. The size of this band gap can be tuned by a gate voltage and it can reach the order of magnitude needed to confine electrons at room temperature.
We report on the fabrication and characterization of etched graphene quantum dots (QDs) on hexagonal boron nitride (hBN) and SiO2 with different island diameters. We perform a statistical analysis of Coulomb peak spacings over a wide energy range. For graphene QDs on hBN, the standard deviation of the normalized peak spacing distribution decreases with increasing QD diameter, whereas for QDs on SiO2 no diameter dependency is observed. In addition, QDs on hBN are more stable under the influence of perpendicular magnetic fields up to 9T. Both results indicate a substantially reduced substrate induced disorder potential in graphene QDs on hBN.
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