Highly stretchable MoS2 kirigami.

We report the results of classical molecular dynamics simulations focused on studying the mechanical properties of MoS2 kirigami. Several different kirigami structures were studied based upon two simple non-dimensional parameters, which are related to the density of cuts, as well as the ratio of the overlapping cut length to the nanoribbon length. Our key findings are significant enhancements in tensile yield (by a factor of four) and fracture strains (by a factor of six) as compared to pristine MoS2 nanoribbons. These results, in conjunction with recent results on graphene, suggest that the kirigami approach may be generally useful for enhancing the ductility of two-dimensional nanomaterials.

Conductance signatures of electron confinement induced by strained nanobubbles in graphene.

We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of states, and current density of zigzag or armchair graphene nanoribbons are modified by the presence of a nanobubble. In particular, we establish that low-energy electrons can be confined in the vicinity of or within the nanobubbles by the delicate interplay among the pseudomagnetic field pattern created by the shape of the bubble, mode mixing, and substrate interaction. The coupling between confined evanescent states and propagating modes can be enhanced under different clamping conditions, which translates into Fano resonances in the conductance traces.

Fermi-Pasta-Ulam physics with nanomechanical graphene resonators: intrinsic relaxation and thermalization from flexural mode coupling.

Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta, and Ulam. Using molecular dynamics and continuum modeling of a ring-down setup, we show that thermalization due to nonlinear mode coupling intrinsically limits the quality factor of nanomechanical graphene drums and turns them into potential test beds for Fermi-Pasta-Ulam physics. We find the thermalization rate Γ to be independent of radius and scaling as Γ∼T*/εpre2, where T* and εpre are effective resonator temperature and prestrain.

Elastic bending modulus of single-layer molybdenum disulfide (MoS2): finite thickness effect.

We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory with experimentally obtained values for the elastic constants of SLMoS2. This increase in bending modulus as compared to monolayer graphene is attributed, through our analytic expression, to the finite thickness of SLMoS2. Specifically, while each monolayer of S atoms contributes 1.75 eV to the bending modulus, which is similar to the 1.4 eV bending modulus of monolayer graphene, the additional pairwise and angular interactions between out of plane Mo and S atoms contribute 5.84 eV to the bending modulus of SLMoS2.

How graphene slides: measurement and theory of strain-dependent frictional forces between graphene and SiO2.

Strain, bending rigidity, and adhesion are interwoven in determining how graphene responds when pulled across a substrate. Using Raman spectroscopy of circular, graphene-sealed microchambers under variable external pressure, we demonstrate that graphene is not firmly anchored to the substrate when pulled. Instead, as the suspended graphene is pushed into the chamber under pressure, the supported graphene outside the microchamber is stretched and slides, pulling in an annulus. Analyzing Raman G band line scans with a continuum model extended to include sliding, we extract the pressure dependent sliding friction between the SiO2 substrate and mono-, bi-, and trilayer graphene. The sliding friction for trilayer graphene is directly proportional to the applied load, but the friction for monolayer and bilayer graphene is inversely proportional to the strain in the graphene, which is in violation of Amontons' law. We attribute this behavior to the high surface conformation enabled by the low bending rigidity and strong adhesion of few layer graphene.

Resonant tunneling in graphene pseudomagnetic quantum dots.

Realistic relaxed configurations of triaxially strained graphene quantum dots are obtained from unbiased atomistic mechanical simulations. The local electronic structure and quantum transport characteristics of y-junctions based on such dots are studied, revealing that the quasi-uniform pseudomagnetic field induced by strain restricts transport to Landau level- and edge state-assisted resonant tunneling. Valley degeneracy is broken in the presence of an external field, allowing the selective filtering of the valley and chirality of the states assisting in the resonant tunneling. Asymmetric strain conditions can be explored to select the exit channel of the y-junction.

Intrinsic energy dissipation in CVD-grown graphene nanoresonators.

We utilize classical molecular dynamics to study the quality (Q)-factors of monolayer CVD-grown graphene nanoresonators. In particular, we focus on the effects of intrinsic grain boundaries of different orientations, which result from the CVD growth process, on the Q-factors. For a range of misorientation angles that are consistent with those seen experimentally in CVD-grown graphene, i.e. 0° to ∼20°, we find that the Q-factors for graphene with intrinsic grain boundaries are 1-2 orders of magnitude smaller than that of pristine monolayer graphene. We find that the Q-factor degradation is strongly influenced by both the symmetry and structure of the 5-7 defect pairs that occur at the grain boundary. Because of this, we also demonstrate that the Q-factors of CVD-grown graphene can be significantly elevated, and approach that of pristine graphene, through application of modest (1%) tensile strain.

A molecular simulation analysis of producing monatomic carbon chains by stretching ultranarrow graphene nanoribbons.

Atomistic simulations were utilized to develop fundamental insights regarding the elongation process starting from ultranarrow graphene nanoribbons (GNRs) and resulting in monatomic carbon chains (MACCs). There are three key findings. First, we demonstrate that complete, elongated, and stable MACCs with fracture strains exceeding 100% can be formed from both ultranarrow armchair and zigzag GNRs. Second, we demonstrate that the deformation processes leading to the MACCs have strong chirality dependence. Specifically, armchair GNRs first form DNA-like chains, then develop into monatomic chains by passing through an intermediate configuration in which monatomic chain sections are separated by two-atom attachments. In contrast, zigzag GNRs form rope-ladder-like chains through a process in which the carbon hexagons are first elongated into rectangles; these rectangles eventually coalesce into monatomic chains through a novel triangle-pentagon deformation structure under further tensile deformation. Finally, we show that the width of GNRs plays an important role in the formation of MACCs, and that the ultranarrow GNRs facilitate the formation of full MACCs. The present work should be of considerable interest due to the experimentally demonstrated feasibility of using narrow GNRs to fabricate novel nanoelectronic components based upon monatomic chains of carbon atoms.