Size-dependent dynamic characteristics of graphene based multi-layer nano hetero-structures

Carbon-based nano hetero-structures are receiving increasing attention due their ability in multi-synchronous modulation of a range of mechanical and other critically desirable properties. In this paper, the vibration characteristics of two different graphene based heterostructures, graphene-hexagonal boron nitride (hBN) and graphene-molybdenum disulfide (MoS2), are explored based on atomistic finite element approach. Such vibrational characteristics of nanostructures are of utmost importance in order to access their suitability as structural members for adoption in various nano-scale devices and systems. In the current analysis, the developed atomistic finite element model for nano-heterostructures is extensively validated first with the results available in literature considering elastic responses and natural frequencies. Thereafter a range of insightful new results are presented for the dynamic behaviour of various configurations of graphene-hBN and graphene-MoS2 heterostructures including their size, chirality and boundary dependence. The investigation of tunable vibrational properties along with simultaneous modulation of other mechanical, electronic, optical, thermal and chemical attributes of such nano-heterostructures would accelerate their application as prospective candidates for manufacturing nanosensors, electromechanical resonators, and a wide range of other devices and systems across the length-scales

Fluid Molecular Layers at the Interface between Mica and 2D Materials Investigated by Optical Spectroscopy and Scanning Force Microscopy

Die Art der zwischen den 2D-Materialien und den festen Substraten eingeschlossenen Wasserschichten ist umstritten, sowie auch ihr Einfluss auf die Eigenschaften der 2D-Materialien. In-situ-Rasterkraftmikroskopie (SFM) wurde eingesetzt, um den Benetzungsprozess von Wasser an der Grenzfläche zwischen trockenem graphen- und molybdändisulfid (MoS2)- und Glimmer zu visualisieren. In-situ Raman- und Photolumineszenzmessungen (PL) wurden durchgeführt, um zu untersuchen, wie sich die Ladungsdotierung von Graphen und die Dehnung von Graphen und MoS2 bei der Benetzung verändern. SFM-Ergebnisse zeigen, dass Wassermoleküle, die die trockene Grenzfläche benetzen, bei hoher relativer Luftfeuchtigkeit eine homogene monomolekulare Schicht ausbilden. Aus Raman-Messungen kann man schließen, dass die Wasserschicht vorhandenen Ladungstransfer an der trockenen Grenzfläche blockiert, während eine Schicht aus Ethanolmolekülen dafür nicht ausreicht. Der Austausch von Ethanol gegen Wasser und umgekehrt ermöglicht eine reversible Umschaltung des Ladungstransfers an der Grenzfläche. Dehnungsänderungen von 2D-Materialien auf Glimmer mit eingeschlossenen Flüssigkeitsschichten wird in dieser Arbeit durch Dehnung eines Glimmersubstrats mit darauf exfoliertem 2D-Material untersucht. Die dadurch induzierte Dehnung in Graphen und MoS2 wird durch die Analyse der Veränderungen in den Raman- bzw. PL-Spektren ermittelt. Dabei kann eine Dehnungsrelaxation in Graphen beobachtet werden, die sich von einer „Stick-Slip-Bewegung“ bei trockener Grenzfläche zu viskosem Relaxationsverhalten verändert, wenn Wasser in die Grenzfläche interkaliert. Im Gegensatz dazu findet man in MoS2 unabhängig von der Hydratation keine viskose Relaxation.The nature of the water layers confined between 2D materials and solid substrates is disputed, also their influences on properties of 2D materials are in debate. I employ In-situ scanning force microscopy (SFM) to visualize wetting of water at the dry graphene-/molybdenum disulfide (MoS2) - mica interface. In-situ Raman and photoluminescence (PL) measurements probe charge-doping and strain change of graphene and MoS2 upon wetting. SFM results show that water molecules wetting the dry interface form a monomolecular layer at high relative humidity (RH). Raman results imply that the water layer blocks charge transfer from mica to graphene, while an ethanol monolayer allows for it. Strain changes of both 2D materials on mica with confined liquid layers are investigated by stretching a mica substrate with the 2D material exfoliated on it. The strain induced in graphene and MoS2 is inferred by analyzing changes in Raman and PL spectra, respectively. Strain relaxation in graphene changes from stick-slip for dry interface to viscous when intercalated by water. In contrast, there is no viscous relaxation in MoS2 regardless of hydration

Multiscale modelling on material properties and mechanical behaviours of graphene reinforced polymer nanocomposites

Graphene possesses many superior properties, such as ultrahigh mechanical stiffness and strength, exceptional thermal and electrical conductivities as well as excellent optical properties. In many of the envisioned applications, graphene or its derivatives are incorporated into the polymer matrix to form graphene based nanocomposite systems in which the polymer matrices can work synergically with graphene fillers as functional components providing supports and protections to the embedded graphene. Two types of additive manufacturing (AM) techniques have been developed for the graphene reinforced polymer nanocomposites. One is the layer-by-layer (LbL) assembly technique which is a versatile process and capable of manipulating material composition and architectures at the nanoscale. The other AM technique is conventionally known as the extrusion-based 3D printing. This research focuses on the computational method and numerical modelling of material properties and mechanical behaviours of graphene-based polymeric nanocomposites. A hierarchical multiscale analysis approach is adopted and tailored specifically for the graphene-based polymeric nanocomposites fabricated using the AM techniques. Some of the important material characteristics at nano- and meso-scales such as molecular interactions and microstructure morphologies are simulated and discussed in details. The nonlinear mechanical behaviours e.g., bending, post-buckling and vibration of functionally graded graphene reinforced nanocomposite (FG-GRC) beams fabricated by LbL technique are subsequently carried out. Numerical analysis with various macroscaled parameters such as functionally graded patterns, temperature rises as well as foundation stiffnesses are presented and discussed. This study is crucial for engineering applications to evaluate mechanical behaviours of such nanocomposite materials with optimal arrangements and manufactured by using these two above-mentioned methods

Effective mechanical properties of multilayer nano-heterostructures

Two-dimensional and quasi-two-dimensional materials are important nanostructures because of their exciting electronic, optical, thermal, chemical and mechanical properties. However, a single-layer nanomaterial may not possess a particular property adequately, or multiple desired properties simultaneously. Recently a new trend has emerged to develop nano-heterostructures by assembling multiple monolayers of different nanostructures to achieve various tunable desired properties simultaneously. For example, transition metal dichalcogenides such as MoS2 show promising electronic and piezoelectric properties, but their low mechanical strength is a constraint for practical applications. This barrier can be mitigated by considering graphene-MoS2 heterostructure, as graphene possesses strong mechanical properties. We have developed efficient closed-form expressions for the equivalent elastic properties of such multi-layer hexagonal nano-hetrostructures. Based on these physics-based analytical formulae, mechanical properties are investigated for different heterostructures such as graphene-MoS2, graphene-hBN, graphene-stanene and stanene-MoS2. The proposed formulae will enable efficient characterization of mechanical properties in developing a wide range of application-specific nano-heterostructures

Probing the shear modulus of two-dimensional multiplanar nanostructures and heterostructures

Generalized high-fidelity closed-form formulae have been developed to predict the shear modulus of hexagonal graphene-like monolayer nanostructures and nano-heterostructures based on a physically insightful analytical approach. Hexagonal nano-structural forms (top view) are common for nanomaterials with monoplanar (such as graphene and hBN) and multiplanar (such as stanene and MoS2) configurations. However, a single-layer nanomaterial may not possess a particular property adequately, or multiple desired properties simultaneously. Recently, a new trend has emerged to develop nano-heterostructures by assembling multiple monolayers of different nanostructures to achieve various tunable desired properties simultaneously. Shear modulus assumes an important role in characterizing the applicability of different two-dimensional nanomaterials and heterostructures in various nanoelectromechanical systems such as determining the resonance frequency of vibration modes involving torsion, wrinkling and rippling behavior of two-dimensional materials. We have developed mechanics-based closed-form formulae for the shear modulus of monolayer nanostructures and multi-layer nano-heterostructures. New results of shear modulus are presented for different classes of nanostructures (graphene, hBN, stanene and MoS2) and nano-heterostructures (graphene–hBN, graphene–MoS2, graphene–stanene and stanene–MoS2), which are categorized on the basis of fundamental structural configurations. The numerical values of shear modulus are compared with the results from the scientific literature (as available) and separate molecular dynamics simulations, wherein a good agreement is noticed. The proposed analytical expressions will enable the scientific community to efficiently evaluate shear modulus of a wide range of nanostructures and nanoheterostructures

Effective Mechanical Properties of Multilayer Nano-Heterostructures

Two-dimensional and quasi-two-dimensional materials are important nanostructures because of their exciting electronic, optical, thermal, chemical and mechanical properties. However, a single-layer nanomaterial may not possess a particular property adequately, or multiple desired properties simultaneously. Recently a new trend has emerged to develop nano-heterostructures by assembling multiple monolayers of different nanostructures to achieve various tunable desired properties simultaneously. For example, transition metal dichalcogenides such as MoS2 show promising electronic and piezoelectric properties, but their low mechanical strength is a constraint for practical applications. This barrier can be mitigated by considering graphene-MoS2 heterostructure, as graphene possesses strong mechanical properties. We have developed efficient closed-form expressions for the equivalent elastic properties of such multi-layer hexagonal nano-hetrostructures. Based on these physics-based analytical formulae, mechanical properties are investigated for different heterostructures such as graphene-MoS2, graphene-hBN, graphene-stanene and stanene-MoS2. The proposed formulae will enable efficient characterization of mechanical properties in developing a wide range of application-specific nano-heterostructures

Atomistically-informed continuum modeling and isogeometric analysis of 2D materials over holey substrates

This work develops, discretizes, and validates a continuum model of a molybdenum disulfide (MoS$_2$) monolayer interacting with a periodic holey silicon nitride substrate via van der Waals (vdW) forces. The MoS$_2$ layer is modeled as a geometrically nonlinear Kirchhoff-Love shell, and vdW forces are modeled by a Lennard-Jones potential, simplified using approximations for a smooth substrate topography. The material parameters of the shell model are calibrated by comparing small-strain tensile and bending tests with atomistic simulations. This model is efficiently discretized using isogeometric analysis (IGA) for the shell structure and a pseudo-time continuation method for energy minimization. The IGA shell model is validated against fully-atomistic calculations for several benchmark problems with different substrate geometries. The continuum simulations reproduce deflections, strains and curvatures predicted by atomistic simulations, which are known to strongly affect the electronic properties of MoS$_2$, with deviations well below the modeling errors suggested by differences between the widely-used reactive empirical bond order and Stillinger-Weber interatomic potentials. Agreement with atomistic results depends on geometric nonlinearity in some cases, but a simple isotropic St. Venant-Kirchhoff model is found to be sufficient to represent material behavior. We find that the IGA discretization of the continuum model has a much lower computational cost than atomistic simulations, and expect that it will enable efficient design space exploration in strain engineering applications. This is demonstrated by studying the dependence of strain and curvature in MoS$_2$ over a holey substrate as a function of the hole spacing on scales inaccessible to atomistic calculations. The results show an unexpected qualitative change in the deformation pattern below a critical hole separation

Atomistic and continuum scale models for flexoelectric nanostructures and composites

This work explores the phenomenon of flexoelectricity in nanomaterials and nanostructures by molecular dynamics models and continuum models. Flexoelectricity is an electromechanical phenomenon describing the coupling between electric polarization and strain gradient in a material. Thanks to the strain gradient term, flexoelectricity exhibits an universal existence and size-dependent behavior, enabling strong electromechanical coupling at micro/nanoscale, leading to ideal application in micro/nano-devices, such as Nanogenerator. However, it is difficult to measure or estimate the intrinsic flexoelectric coefficients of a material due to the interference from the piezoelectric effect, representing the coupling between electric polarization and strain. Additionally, the standard continuum model, such as the finite element model, cannot accommodate flexoelectricity due to the higher-order continuity requirement (C1 continuity) imposed by the strain gradient term, requiring the development of novel continuum approaches for the design guidance of flexoelectric devices. These difficulties limit our understanding and potential engineering utilization of flexoelectricity. In the framework of molecular dynamics, this work develops a core-shell and charge-dipole model for extracting flexoelectric coefficients of a traditional electromechanical material (BaTiO3) and newly emerged two-dimensional (2D) materials (in total 21 materials), respectively. Specially designed mechanical loading schemes are employed within the core-shell and charge-dipole model to eliminate the interference from piezoelectricity, enabling direct measurement of the materials’ flexoelectric response. The core-shell models’ results show that the size/surface effect significantly influences the longitudinal and shear flexoelectric coefficient of the BaTiO3 nanostructures. For two-dimensional materials, the charge-dipole model extracted their bending flexoelectric coefficients and identified their contributors. It observes that transition metal dichalcogenide monolayers possess the highest flexoelectric coefficients among the studied 2D materials. This work also develops continuum models to characterize flexoelectricity in continuum solid structures, such as flexoelectric composite. A 2D Meshless model and a 3D nonlinear mixed finite element model employ higher-order shape function and extra degrees of freedom to fulfill the C1 continuity requirement of flexoelectricity. Both models show that structure configurations and material properties influence the electromechanical behavior of flexoelectric composites. Besides, the 3D nonlinear mixed finite element model demonstrated the essentialness of the geometrical nonlinearity for an accurate representation of flexoelectricity by continuum models