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We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge intrinsic transverse electric field can be induced in the graphene nanoribbon region, and depends sensitively on the edge configuration of the lateral heterostructure. The polarized electric field originates from the charge mismatch at the BN-graphene interfaces. This huge electric field can open a significant bang gap in graphene nanoribbon, and lead to fully spinpolarized edge states and induce half-metallic phase in the lateral BN/Graphene/BN heterostructure with proper edge configurations.
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Being used in optoelectronic devices as ultra-thin conductor-insulator junctions, detailed investigations are needed about how exactly h-BN and graphene hybridize. Here, we present a comprehensive ab initio study of hot carrier dynamics governed by electron-phonon scattering at the h-BN/graphene interface, using graphite (bulk), monolayer and bilayer graphene as benchmark materials. In contrast to monolayer graphene, all multilayer structures possess low-energy optical phonon modes that facilitate carrier thermalization. We find that the h-BN/graphene interface represents an exception with comparatively weak coupling between low-energy optical phonons and electrons. As a consequence, the thermalization bottleneck effect, known from graphene, survives hybridization with h-BN but is substantially reduced in all other bilayer and multilayer cases considered. In addition, we show that the quantum confinement in bilayer graphene does not have a significant influence on the thermalization time compared to graphite and that bilayer graphene can hence serve as a minimal model for the bulk counterpart.
Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW) heterostructures built by sandwiching graphene between hexagonal boron nitride (h-BN). We demonstrate that encapsulating graphene with h-BN eliminates parasitic surface side reactions while simultaneously creating a new hetero-interface that permits intercalation between the atomically thin layers. To monitor the electrochemical process, we employ the Hall effect to precisely monitor the intercalation reaction. We also simultaneously probe the spectroscopic and electrical transport properties of the resulting intercalation compounds at different stages of intercalation. We achieve the highest carrier density $> 5 times 10^{13} cm^{-2}$ with mobility $> 10^3 cm^2/(Vs)$ in the most heavily intercalated samples, where Shubnikov-de Haas quantum oscillations are observed at low temperatures. These results set the stage for further studies that employ intercalation in modifying properties of vdW heterostructures.
We explore the effect of mechanical strain on the electronic spectrum of patterned graphene based heterostructures. We focus on the competition of Kekule-O type distortion favoring a trivial phase and commensurate Kane-Mele type spin-orbit coupling generating a topological phase. We derive a simple low-energy Dirac Hamiltonian incorporating the two gap promoting mechanisms and include terms corresponding to uniaxial strain. The derived effective model explains previous ab initio results through a simple physical picture. We show that while the trivial gap is sensitive to mechanical distortions, the topological gap stays resilient.
Surface plasmon polaritons in graphene couple strongly to surface phonons in polar substrates leading to hybridized surface plasmon-phonon polaritons (SPPPs). We demonstrate that a surface acoustic wave (SAW) can be used to launch propagating SPPPs in graphene/h-BN heterostructures on a piezoelectric substrate like AlN, where the SAW-induced surface modulation acts as a dynamic diffraction grating. The efficiency of the light coupling is greatly enhanced by the introduction of the h-BN film as compared to the bare graphene/AlN system. The h-BN interlayer not only significantly changes the dispersion of the SPPPs but also enhances their lifetime. The strengthening of the SPPPs is shown to be related to both the higher carrier mobility induced in graphene and the coupling with h-BN and AlN surface phonons. In addition to surface phonons, hyperbolic phonons appear in the case of multilayer h-BN films leading to hybridized hyperbolic plasmon-phonon polaritons (HPPPs) that are also mediated by the SAW. These results pave the way for engineering SAW-based graphene/h-BN plasmonic devices and metamaterials covering the mid-IR to THz range.
We demonstrate, using dynamical mean-field theory with the hybridization expansion continuous time quantum montecarlo impurity solver, a rich phase diagram with {em correlation driven metallic and half-metallic phases} in a simple model of a correlated band insulator, namely, the half-filled ionic Hubbard model (IHM) with first {em and} second neighbor hopping ($t$ and $t$), an on-site repulsion $U$, and a staggered potential $Delta$. Without $t$ the IHM has a direct transition from a paramagnetic band insulator (BI) to an antiferromagnetic Mott insulator (AFI) phase as $U$ increases. For weak to intermediate correlations, $t$ frustrates the AF order, leading to a paramagnetic metal (PM) phase, a ferrimagnetic metal (FM) phase and an anti-ferromagnetic half-metal (AFHM) phase in which electrons with one spin orientation, say up-spin, have gapless excitations while the down-spin electrons are gapped. For $t$ less than a threshold $ t_1$, there is a direct, first-order, BI to AFI transition as $U$ increases, as for $t=0$; for $t_4< t < Delta/2$, the BI to AFI transition occurs via an intervening PM phase. For $t > Delta/2$, there is no BI phase, and the system has a PM to AFI transition as $U$ increases. In an intermediate-range $t_2 < t < t_3$, as $U$ increases the system undergoes four transitions, in the sequence BI $rightarrow$ PM $rightarrow$ FM $rightarrow$ AFHM $rightarrow$ AFI; the FM phase is absent in the ranges of $t$ on either side, implying three transitions. The BI-PM, FM-AFHM and AFHM-AFI transitions, and a part of the PM-FM transition are continuous, while the rest of the transitions are first order in nature. The PM, FM and the AFHM phases have, respectively, spin symmetric, partially polarized and fully polarized electron [hole] pockets around the ($pmpi/2$, $pmpi/2$) [($pm pi, 0$), ($0. pm pi$)] points in the Brillouin zone.
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