A Review on Mechanics and Mechanical Properties of 2D Materials - Graphene and Beyond

Since the first successful synthesis of graphene just over a decade ago, a variety of two-dimensional (2D) materials (e.g., transition metal-dichalcogenides, hexagonal boron-nitride, etc.) have been discovered. Among the many unique and attractive properties of 2D materials, mechanical properties play important roles in manufacturing, integration and performance for their potential applications. Mechanics is indispensable in the study of mechanical properties, both experimentally and theoretically. The coupling between the mechanical and other physical properties (thermal, electronic, optical) is also of great interest in exploring novel applications, where mechanics has to be combined with condensed matter physics to establish a scalable theoretical framework. Moreover, mechanical interactions between 2D materials and various substrate materials are essential for integrated device applications of 2D materials, for which the mechanics of interfaces (adhesion and friction) has to be developed for the 2D materials. Here we review recent theoretical and experimental works related to mechanics and mechanical properties of 2D materials. While graphene is the most studied 2D material to date, we expect continual growth of interest in the mechanics of other 2D materials beyond graphene

SciTech News Volume 71, No. 2 (2017)

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Atomistic Boron-Doped Graphene Field Effect Transistors: A Route towards Unipolar Characteristics

We report fully quantum simulations of realistic models of boron-doped graphene-based field effect transistors, including atomistic details based on DFT calculations. We show that the self-consistent solution of the three-dimensional (3D) Poisson and Schr\"odinger equations with a representation in terms of a tight-binding Hamiltonian manages to accurately reproduce the DFT results for an isolated boron-doped graphene nanoribbon. Using a 3D Poisson/Schr\"odinger solver within the Non-Equilibrium Green's Functions (NEGF) formalism, self-consistent calculations of the gate-screened scattering potentials induced by the boron impurities have been performed, allowing the theoretical exploration of the tunability of transistor characteristics. The boron-doped graphene transistors are found to approach unipolar behavior as the boron concentration is increased, and by tuning the density of chemical dopants the electron-hole transport asymmetry can be finely adjusted. Correspondingly, the onset of a mobility gap in the device is observed. Although the computed asymmetries are not sufficient to warrant proper device operation, our results represent an initial step in the direction of improved transfer characteristics and, in particular, the developed simulation strategy is a powerful new tool for modeling doped graphene nanostructures.Comment: 7 pages, 5 figures, published in ACS Nan

Spatial dependence of the superexchange interactions for transition-metal trimers in graphene

This study examines the magnetic interactions between spatially-variable manganese and chromium trimers substituted into a graphene superlattice. Using density functional theory, we calculate the electronic band structure and magnetic populations for the determination of the electronic and magnetic properties of the system. To explore the super-exchange coupling between the transition-metal atoms, we establish the magnetic magnetic ground states through a comparison of multiple magnetic and spatial configurations. Through an analysis of the electronic and magnetic properties, we conclude that the presence of transition-metal atoms can induce a distinct magnetic moment in the surrounding carbon atoms as well as produce an RKKY-like super-exchange coupling. It hoped that these simulations can lead to the realization of spintronic applications in graphene through electronic control of the magnetic clusters.Comment: 6 pages, 5 Figur

Direct single-molecule dynamic detection of chemical reactions.

Single-molecule detection can reveal time trajectories and reaction pathways of individual intermediates/transition states in chemical reactions and biological processes, which is of fundamental importance to elucidate their intrinsic mechanisms. We present a reliable, label-free single-molecule approach that allows us to directly explore the dynamic process of basic chemical reactions at the single-event level by using stable graphene-molecule single-molecule junctions. These junctions are constructed by covalently connecting a single molecule with a 9-fluorenone center to nanogapped graphene electrodes. For the first time, real-time single-molecule electrical measurements unambiguously show reproducible large-amplitude two-level fluctuations that are highly dependent on solvent environments in a nucleophilic addition reaction of hydroxylamine to a carbonyl group. Both theoretical simulations and ensemble experiments prove that this observation originates from the reversible transition between the reactant and a new intermediate state within a time scale of a few microseconds. These investigations open up a new route that is able to be immediately applied to probe fast single-molecule physics or biophysics with high time resolution, making an important contribution to broad fields beyond reaction chemistry