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Register a new userStacking-engineered ferroelectricity in bilayer boron nitride
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2D ferroelectrics with robust polarization down to atomic thicknesses provide novel building blocks for functional heterostructures. Experimental reports, however, remain scarce because of the requirement of a layered polar crystal. Here, we demonstrate a rational design approach to engineering 2D ferroelectrics from a non-ferroelectric parent compound via employing van der Waals assembly. Parallel-stacked bilayer boron nitride is shown to exhibit out-of-plane electric polarization that reverses depending on the stacking order. The polarization switching is probed via the resistance of an adjacently-stacked graphene sheet. Furthermore, twisting the boron nitride sheets by a small-angle changes the dynamics of switching due to the formation of moire ferroelectricity with staggered polarization. The ferroelectricity persists to room temperature while keeping the high mobility of graphene, paving the way for potential ultrathin nonvolatile memory applications.
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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.
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory (local second-order Moller-Plesset perturbation theory, LMP2). Our results show that both electrostatic and London dispersion interactions are responsible for interlayer distance and stacking order, with AA being the most stable one. The minimum energy sliding path includes only the AA high-symmetry stacking, and the energy barrier is 3.4 meV per atom for the bilayer. State-of-the-art Density-functionals with and without London dispersion correction fail to correctly describe the interlayer energies with the exception of PBEsol that agrees very well with our LMP2 results and experiment.
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the emergence of novel physical phenomena and device functionality[2-8]. Here we report photo-induced doping in van der Waals heterostructures (VDHs) consisting of graphene and boron nitride layers. It enables flexible and repeatable writing and erasing of charge doping in graphene with visible light. We demonstrate that this photo-induced doping maintains the high carrier mobility of the graphene-boron nitride (G/BN) heterostructure, which resembles the modulation doping technique used in semiconductor heterojunctions, and can be used to generate spatially-varying doping profiles such as p-n junctions. We show that this photo-induced doping arises from microscopically coupled optical and electrical responses of G/BN heterostructures, which includes optical excitation of defect transitions in boron nitride, electrical transport in graphene, and charge transfer between boron nitride and graphene.
We reported the basal-plane thermal conductivity in exfoliated bilayer hexagonal boron nitride h-BN that was measured using suspended prepatterned microstructures. The h-BN sample suitable for thermal measurements was fabricated by dry-transfer method, whose sample quality, due to less polymer residues on surfaces, is believed to be superior to that of PMMA-mediated samples. The measured room temperature thermal conductivity is around 484 Wm-1K-1(+141 Wm-1K-1/ -24 Wm-1K-1) which exceeds that in bulk h-BN, providing experimental observation of the thickness-dependent thermal conductivity in suspended few-layer h-BN.
Van der Waals (vdW) materials have greatly expanded our design space of heterostructures by allowing individual layers to be stacked at non-equilibrium configurations, for example via control of the twist angle. Such heterostructures not only combine characteristics of the individual building blocks, but can also exhibit emergent physical properties absent in the parent compounds through interlayer interactions. Here we report on a new family of emergent, nanometer-thick, semiconductor 2D ferroelectrics, where the individual constituents are well-studied non-ferroelectric monolayer transition metal dichalcogenides (TMDs), namely WSe2, MoSe2, WS2, and MoS2. By stacking two identical monolayer TMDs in parallel, we obtain electrically switchable rhombohedral-stacking configurations, with out-of-plane polarization that is flipped by in-plane sliding motion. Fabricating nearly-parallel stacked bilayers enables the visualization of moire ferroelectric domains as well as electric-field-induced domain wall motion with piezoelectric force microscopy (PFM). Furthermore, by using a nearby graphene electronic sensor in a ferroelectric field transistor geometry, we quantify the ferroelectric built-in interlayer potential, in good agreement with first-principles calculations. The novel semiconducting ferroelectric properties of these four new TMDs opens up the possibility of studying the interplay between ferroelectricity and their rich electric and optical properties.
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