Inter-layer potential for hexagonal boron nitride

Leven, Itai; Azuri, Ido; Kronik, Leeor; Hod, Oded

doi:10.1063/1.4867272

Cited by 83 publications

(93 citation statements)

References 69 publications

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“…Determination of the interlayer potential requires only a single unit cell geometry, a size that is easily accessible by density functional theory (DFT) [38,39], and this approach has been used to investigate the interlayer interactions of molybdenum disulfide [40,41], graphite [39], and hexagonal boron nitride [38], and derivatives [42,43]. Modified DFT functionals with dispersion corrections must typically be employed due to the weak interactions between sheets, though the shape of the potential can be obtained by applying pressure to the system, such that Pauli repulsion dominates the interlayer interaction [44].…”

Section: Interlayer Interactions In Layered Materialsmentioning

confidence: 99%

2D-nanomaterials for controlling friction and wear at interfaces

2015

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This review focuses on recent developments in the use of 2D nanomaterials for controlling the frictional properties of surfaces and interfaces. While materials such as MoS 2 and graphite have been investigated for some time, a host of other layered nanomaterials have emerged as alternatives for friction modification. These advanced lubrication schemes provide an opportunity to address growing needs in energy and materials efficiency and device compatibility, offering improved boundary and solid lubrication of contacting and sliding interfaces. Here, we describe both computational and experimental investigations of the mechanisms and implementations of 2D nanomaterials in the lubrication of interfaces.

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Section: Interlayer Interactions In Layered Materialsmentioning

confidence: 99%

2D-nanomaterials for controlling friction and wear at interfaces

2015

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“…The KC potential thus consists of 8 parameters for each type of interaction. A taper function 21,23,24,61 is often used to ensure the interlayer potential goes to zero smoothly.…”

Section: Computational Detailsmentioning

confidence: 99%

Kolmogorov–Crespi Potential For Multilayer Transition-Metal Dichalcogenides: Capturing Structural Transformations in Moiré Superlattices

et al. 2019

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We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS 2 , WS 2 , MoSe 2 and WSe 2 . We also propose a mixing rule to extend the parameters to their heterostructures. Moiré superlattices of twisted bilayer TMDs have been recently shown to host shear solitons, topological point defects and ultraflatbands close to the valence band edge. Performing structural relaxations at the DFT level is a major bottleneck in the study of these systems. We show that the parametrized KC potential can be used to obtain atomic relaxations in good agreement with DFT relaxations. Furthermore, the moiré superlattices relaxed using DFT and the proposed forcefield yield very similar electronic band structures.

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“…Empirical interatomic potentials are computationally far less costly than first-principles methods and can therefore be used to compute static and dynamic properties that are inaccessible to quantum calculations, such as dynamical tribological properties of large-scale graphene interfaces. [11][12][13] There have been many efforts to produce an interatomic potential that would adequately describe the properties of graphitic structures, in particular the interactions between layers. However, as we argue in detail in this paper, the existing potentials fall short of capturing key elements of the graphitic structures of interest.…”

Section: Introductionmentioning

confidence: 99%

Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures

et al. 2018

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The structural relaxation of multilayer graphene is essential in describing the interesting electronic properties induced by intentional misalignment of successive layers, including the recently reported superconductivity in twisted bilayer graphene. This is difficult to accomplish without an accurate interatomic potential. Here, we present a new, registry-dependent Kolmogorov-Crespi type interatomic potential to model interlayer interactions in multilayer graphene structures. It consists of two parts representing attractive interaction due to dispersion, and repulsive interaction due to anisotropic overlap of electronic orbitals. An important new feature is a dihedral-angle-dependent term that is added to the repulsive part in order to describe correctly several distinct stacking states that the original Kolmogorov-Crespi potential cannot distinguish. We refer to the new model as the Dihedral-angle-corrected Registry-dependent Interlayer Potential (DRIP). Computations for several test problems show that DRIP correctly reproduces the binding, sliding, and twisting energies and forces obtained from ab initio total-energy calculations based on density functional theory. We use the new potential to study the structural properties of a twisted graphene bilayer and the exfoliation of graphene from graphite. Our potential is available through the OpenKIM interatomic potential repository at https://openkim.org. arXiv:1808.04485v2 [cond-mat.mtrl-sci]

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Inter-layer potential for hexagonal boron nitride

Cited by 83 publications

References 69 publications

2D-nanomaterials for controlling friction and wear at interfaces

2D-nanomaterials for controlling friction and wear at interfaces

Kolmogorov–Crespi Potential For Multilayer Transition-Metal Dichalcogenides: Capturing Structural Transformations in Moiré Superlattices

Dihedral-angle-corrected registry-dependent interlayer potential for multilayer graphene structures

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