Exploring the Stability of Twisted van der Waals Heterostructures

Silva, Andrea; Claerbout, Victor E. P.; Polcar, Tomáš; Kramer, Denis; Nicolini, Paolo

doi:10.1021/acsami.0c13971

Cited by 19 publications

(8 citation statements)

References 49 publications

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“…Since no reactive force fields are available for the MoS 2 /graphene system, we described the interlayer interactions by means of Stillinger-Weber 27 and AIREBO 28 potentials for MoS 2 and graphene, respectively. The interlayer interactions are modeled via a Lennard-Jones potential, which we recently parameterized 29 using ab initio data. According to this potential, the critical adhesive pressure between MoS 2 and graphite is G＝1.20 GPa, which is in good agreement with both experiments and ab initio calculations 18 .…”

Section: Simulation Results Of Edge Pinning Effect Of Mos 2 /Graphite Heterostructurementioning

confidence: 99%

“…Since the parameterization available in literature 27 proved to be unsuitable for describing the stacking interaction of MoS 2 and graphene correctly, we refined the actual parameters using Density Functional Theory calculations as a reference. More details about the procedure can be found elsewhere 29 . All structures were then thermalized at 300 K for 50 ps using a Nosé-Hoover thermostat 36,37 .…”

Section: Discussionmentioning

confidence: 99%

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UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures

et al. 2021

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Two-dimensional heterostructures are excellent platforms to realize twistangle independent ultra-low friction due to their weak interlayer van der Waals interactions and natural lattice mismatch. However, for finite-size interfaces, the effect of domain edges on the friction process remains unclear. Here, we report on the superlubricity phenomenon and the edge pinning effect at MoS 2 /graphite and MoS 2 /h-BN van der Waals heterostructure interfaces. We find that friction coefficients of these heterostructures are below 10 -6 . Molecular dynamics simulations corroborate experiments highlighting the contribution of edges and interface steps to friction forces. Our experiments and simulations provide more information on the sliding mechanism of finite low-dimensional structures, which is vital to understand the friction process of laminar solid lubricants.

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Section: Simulation Results Of Edge Pinning Effect Of Mos 2 /Graphite Heterostructurementioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures

et al. 2021

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“…The reactive empirical bond order potential was used for graphene, whereas the Stillinger–Weber potential was used for MoS 2 . To model the vdW interactions, we used a modified interlayer Lennard-Jones potential parametrized in ref . The geometries are described in detail in the Supplementary Note 7.…”

Section: Methodsmentioning

confidence: 99%

“…The simulation results fit the experiment well, except the energy barrier from the simulations is 10 times smaller than the experimental estimation. This quantitative difference originates from the model assumptions, which were detailed in our previous benchmark. , In Figure b, we calculated the intrinsic torque as the first derivative of the energy (from the fitted curve in Figure a). We define it as the intrinsic torque when rotating the MoS 2 /graphene heterostructure anticlockwise.…”

Section: Introductionmentioning

confidence: 99%

Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures

Liao

Silva

et al. 2023

ACS Appl. Mater. Interfaces

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van der Waals (vdW) homo/heterostructures are ideal systems for studying interfacial tribological properties such as structural superlubricity. Previous studies concentrated on the mechanism of translational motion in vdW interfaces. However, detailed mechanisms and general properties of the rotational motion are barely explored. Here, we combine experiments and simulations to reveal the twisting dynamics of the MoS2/graphite heterostructure. Unlike the translational friction falling into the superlubricity regime with no twist angle dependence, the dynamic rotational resistances highly depend on twist angles. Our results show that the periodic rotational resistance force originates from structural potential energy changes during the twisting. The structural potential energy of MoS2/graphite heterostructure increases monotonically from 0° to 30° twist angles, and the estimated relative energy barrier is (1.43 ± 0.36) × 10–3 J/m2. The formation of Moiré superstructures in the graphene layer is the key to controlling the structural potential energy of the MoS2/graphene heterostructure. Our results suggest that in twisting 2D heterostructures, even if the interface sliding friction is negligible, the evolving potential energy change results in a nonvanishing rotational resistance force. The structural change of the heterostructure can be an additional pathway for energy dissipation in the rotational motion, further enhancing the rotational friction force.

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“…In this work we have neglected possible lattice relaxation in vdW heterostructures [72]. An important future direction would be to study its effect on the results presented here.…”

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confidence: 99%

Quantum interference tuning of spin-orbit coupling in twisted van der Waals trilayers

Péterfalvi¹,

David²,

Rakyta³

et al. 2021

Preprint

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We show that in van der Waals stacks of twisted hexagonal layers the proximity induced Rashba spin-orbit coupling can be affected by quantum interference. We calculate the quantum phase responsible for this effect in graphene-transition metal dichalcogenide bilayers as a function of interlayer twist angle. We show how this quantum phase affects the spin-polarization of the graphene bands and discuss its potential effect on spin-to-charge conversion measurements. In twisted trilayers symmetries can be broken as well as restored for certain twist angles. This can be used to deduce the effects of induced spin-orbit coupling on spin-lifetime anisotropy and magnetoconductance measurements.

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Exploring the Stability of Twisted van der Waals Heterostructures

Cited by 19 publications

References 49 publications

UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures

UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures

Twisting Dynamics of Large Lattice-Mismatch van der Waals Heterostructures

Quantum interference tuning of spin-orbit coupling in twisted van der Waals trilayers

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