James G. McHugh
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View article: Gate-Tunable Band Edge in Few-Layer MoS<sub>2</sub>
Gate-Tunable Band Edge in Few-Layer MoS<sub>2</sub> Open
Transition metal dichalcogenides (TMDs) have garnered significant research interest due to the variation in band edge locations within the hexagonal Brillouin zone between single-layer and bulk configurations. In monolayers, the conduction…
View article: Sub-nm Curvature Unlocks Quantum Flexoelectricity in Graphene
Sub-nm Curvature Unlocks Quantum Flexoelectricity in Graphene Open
Flexoelectricity, polarization induced by strain gradients, is especially pronounced in two-dimensional (2D) materials due to their mechanical flexibility and sensitivity to mechanical deformation. In nanostructures with sub-nm curvature, …
View article: Ferroelectric properties of van der Waals chalcogenides: a density functional theory perspective
Ferroelectric properties of van der Waals chalcogenides: a density functional theory perspective Open
Layered materials with the noncentrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. In this study, we use…
View article: Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective
Ferroelectric Properties of van der Waals Chalcogenides: DFT perspective Open
Layered materials with non-centrosymmetric stacking order are attracting increasing interest due to the presence of ferroelectric polarization, which is dictated by weak interlayer hybridization of atomic orbitals. Here, we use density fun…
View article: Scanning Electron Microscopy Imaging of Twist Domains in Transition Metal Dichalcogenide Heterostructures
Scanning Electron Microscopy Imaging of Twist Domains in Transition Metal Dichalcogenide Heterostructures Open
Twisted two-dimensional (2D) material heterostructures provide an exciting platform for investigating fundamental physical phenomena. Many of the most interesting behaviors emerge at small twist angles, where the materials reconstruct to f…
View article: Electron Channelling Contrast SEM Imaging of Twist Domains in Transition Metal Dichalcogenide Heterostructures
Electron Channelling Contrast SEM Imaging of Twist Domains in Transition Metal Dichalcogenide Heterostructures Open
Twisted 2D material heterostructures provide an exciting platform for investigating new fundamental physical phenomena. Many of the most interesting behaviours emerge at small twist angles, where the materials reconstruct to form areas of …
View article: In-plane staging in lithium-ion intercalation of bilayer graphene
In-plane staging in lithium-ion intercalation of bilayer graphene Open
The ongoing efforts to optimize rechargeable Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms unde…
View article: Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics
Two-dimensional electrons at mirror and twistronic twin boundaries in van der Waals ferroelectrics Open
Semiconducting transition metal dichalcogenides (MX 2 ) occur in 2H and rhombohedral (3R) polytypes, respectively distinguished by anti-parallel and parallel orientation of consecutive monolayer lattices. In its bulk form, 3R-MX 2 is ferro…
View article: In-plane staging in lithium-ion intercalation of bilayer graphene
In-plane staging in lithium-ion intercalation of bilayer graphene Open
The ongoing efforts to optimize Li-ion batteries led to the interest in intercalation of nanoscale layered compounds, including bilayer graphene. Its lithium intercalation has been demonstrated recently but the mechanisms underpinning the …
View article: Competition of Moiré Network Sites to Form Electronic Quantum Dots in Reconstructed MoX<sub>2</sub>/WX<sub>2</sub> Heterostructures
Competition of Moiré Network Sites to Form Electronic Quantum Dots in Reconstructed MoX<sub>2</sub>/WX<sub>2</sub> Heterostructures Open
Twisted bilayers of two-dimensional semiconductors offer a versatile platform for engineering quantum states for charge carriers using moiré superlattice effects. Among the systems of recent interest are twistronic MoX2/WX2 heterostructure…
View article: Competition of moiré network sites to form electronic quantum dots in reconstructed MoX${}_2$/WX${}_2$ heterostructures
Competition of moiré network sites to form electronic quantum dots in reconstructed MoX${}_2$/WX${}_2$ heterostructures Open
Twisted bilayers of two-dimensional semiconductors offer a versatile platform to engineer quantum states for charge carriers using moiré superlattice effects. Among the systems of recent interest are twistronic MoSe${}_{2}$/WSe${}_{2}$ and…
View article: Modelling of partial basal dislocation dipoles in bilayer graphene and graphite
Modelling of partial basal dislocation dipoles in bilayer graphene and graphite Open
Basal dislocations are the most common type of dislocation in bilayer graphene and graphite, and are critical to understanding the physics of graphite because they play a crucial role in the plastic deformation of damaged material. In this…
View article: Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite Open
The data in this article are related to the research article "Stacking-Mediated Diffusion of Ruthenium Nanoclusters in Bilayer Graphene and Graphite" (J G McHugh, 2022). The data consists of Ru atom cluster intercalation calculations on gr…
View article: Self-organized quantum dots in marginally twisted MoSe2/WSe2 and MoS2/WS2 bilayers
Self-organized quantum dots in marginally twisted MoSe2/WSe2 and MoS2/WS2 bilayers Open
Moiré superlattices in twistronic heterostructures are a powerful tool for materials engineering. In marginally twisted (small misalignment angle, θ ) bilayers of nearly lattice-matched two-dimensional (2D) crystals moiré patterns take the…
View article: Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite Open
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the behavio…
View article: Stacking-Mediated Diffusion of Ruthenium Nanoclusters in Graphite
Stacking-Mediated Diffusion of Ruthenium Nanoclusters in Graphite Open
The diffusion, penetration and intercalation of metallic atomic dopants is an important question for various graphite applications in engineering and nanotechnology. We have performed systematic first-principles calculations of the behavio…
View article: Graphene Confers Ultralow Friction on Nanogear Cogs
Graphene Confers Ultralow Friction on Nanogear Cogs Open
Friction‐induced energy dissipation impedes the performance of nanomechanical devices. Nevertheless, the application of graphene is known to modulate frictional dissipation by inducing local strain. This work reports on the nanomechanics o…
View article: Ripplocations in layered materials: Sublinear scaling and basal climb
Ripplocations in layered materials: Sublinear scaling and basal climb Open
The ripplocation is a crystallographic defect which is unique to layered\nmaterials, combining nanoscale delamination with the crystallographic slip of a\nbasal dislocation. Here, we have studied basal dislocations and ripplocations,\nin s…
View article: Anisotropic Frictional Response of Texture Induced Strained Graphene
Anisotropic Frictional Response of Texture Induced Strained Graphene Open
Friction-induced energy dissipation impedes the performance of nanoscale devices during their relative motion. Nevertheless, an ingeniously designed structure which utilizes graphene topping can tune the friction force signal by inducing l…
View article: Ab-initio calculations of fission product diffusion on graphene
Ab-initio calculations of fission product diffusion on graphene Open
A clear understanding of the diffusive behaviour of a wide variety of impurities is essential for the construction and safe operation of the class of nuclear reactors which employ graphite as a shielding material. As a means of gaining ins…
View article: Superparamagnetic Relaxation Driven by Colored Noise
Superparamagnetic Relaxation Driven by Colored Noise Open
A theoretical investigation of magnetic relaxation processes in single domain particles driven by colored noise is presented. Two approaches are considered; the Landau-Lifshitz-Miyazaki-Seki equation, which is a Langevin dynamics model bas…