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Register a new userAtomic and electronic reconstruction at van der Waals interface in twisted bilayer graphene
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Control of the interlayer twist angle in two-dimensional (2D) van der Waals (vdW) heterostructures enables one to engineer a quasiperiodic moire superlattice of tunable length scale. In twisted bilayer graphene (TBG), the simple moire superlattice band description suggests that the electronic band width can be tuned to be comparable to the vdW interlayer interaction at a magic angle, exhibiting strongly correlated behavior. However, the vdW interlayer interaction can also cause significant structural reconstruction at the interface by favoring interlayer commensurability, which competes with the intralayer lattice distortion. Here we report the atomic scale reconstruction in TBG and its effect on the electronic structure. We find a gradual transition from incommensurate moire structure to an array of commensurate domain structures as we decrease the twist angle across the characteristic crossover angle, $theta_c$ ~1deg. In the twist regime smaller than $theta_c$ where the atomic and electronic reconstruction become significant, a simple moire band description breaks down. Upon applying a transverse electric field, we observe electronic transport along the network of one-dimensional (1D) topological channels that surround the alternating triangular gapped domains, providing a new pathway to engineer the system with continuous tunability.
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We show that a domain wall separating single layer graphene (SLG) and AA-stacked bilayer graphene (AA-BLG) can be used to generate highly collimated electron beams which can be steered by a magnetic field. Such system exists in two distinct configurations, namely, locally delaminated AA-BLG and terminated AA-BLG whose terminal edge-type can be either zigzag or armchair. We investigate the electron scattering using semi-classical dynamics and verify the results independently with wave-packed dynamics simulations. We find that the proposed system supports two distinct types of collimated beams that correspond to the lower and upper cones in AA-BLG. Our computational results also reveal that collimation is robust against the number of layers connected to AA-BLG and terminal edges.
We study the interaction energy between two graphene nanoribbons by first principles calculations, including van der Waals interactions and spin polarization. For ultranarrow zigzag nanoribbons, the direct stacking is even more stable than Bernal, competing in energy for wider ribbons. This behavior is due to the magnetic interaction between edge states. We relate the reduction of the magnetization in zigzag nanoribbons with increasing ribbon width to the structural changes produced by the magnetic interaction, and show that when deposited on a substrate, zigzag bilayer ribbons remain magnetic for larger widths.
Recent research showed that the rotational degree of freedom in stacking 2D materials yields great changes in the electronic properties. Here we focus on an often overlooked question: are twisted geometries stable and what defines their rotational energy landscape? Our simulations show how epitaxy theory breaks down in these systems and we explain the observed behaviour in terms of an interplay between flexural phonons and the interlayer coupling, governed by Moire superlattice. Our argument applied to the well-studied MoS$_2$/Graphene system rationalize experimental results and could serve as guidance to design twistronics devices.
Twisted double bilayer graphene has recently emerged as an interesting moire material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three different graphene double bilayers: double bilayers composed of two AB stacked bilayers (AB/AB), double bilayers composed of two AA stacked bilayers (AA/AA) as well as heterosystems composed of one AB and one AA bilayer (AB/AA). The atomic structure is determined using classical force fields. We find that the inner layers of the double bilayer exhibit significant in-plane and out-of-plane relaxations, similar to twisted bilayer graphene. The relaxations of the outer layers depend on the stacking: atoms in AB bilayers follow the relaxations of the inner layers, while atoms in AA bilayers attempt to avoid higher-energy AA stacking. For the relaxed structures, we calculate the electronic band structures using the tight-binding method. All double bilayers exhibit flat bands at small twist angles, but the shape of the bands depends sensitively on the stacking of the outer layers. To gain further insight, we study the evolution of the band structure as the outer layers are rigidly moved away from the inner layers, while preserving their atomic relaxations. This reveals that the hybridization with the outer layers results in an additional flattening of the inner-layer flat band manifold. Our results establish AA/AA and AB/AA twisted double bilayers as interesting moire materials with different flat band physics compared to the widely studied AB/AB system.
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