Related papers: On the Edge Roughness of Two-Dimensional Materials
Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction…
Formation of wrinkles is a common phenomenon in the large area growth of two dimensional layered materials on metallic substrates. Wrinkles can significantly affect the working of 2D materials based large scale electronic devices and…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
Being able to predict the failure of materials based on structural information is a fundamental issue with enormous practical and industrial relevance for the monitoring of devices and components. Thanks to recent advances in deep learning,…
Edge effect is one of the detrimental factors preventing superlubricity in laminar solid lubricants. Separating the friction contribution from the edge atom and inner atom is of paramount importance for rational design of ultralow friction…
A set of oxide and chalcogenide tetrahedral glasses are investigated using molecular dynamics simulations. It is shown that unlike stoichiometric selenides such as GeSe$_2$ and SiSe$_2$, germania and silica display large standard deviations…
The discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is studied by Monte Carlo simulations. A continuous transition is found from a phase with a thermally-induced roughness to a glassy one in which…
Serving as a new two-dimensional plasmonic material, graphene has stimulated an intensive study of its optical properties which benefit from the unique electronic band structure of the underlying honeycomb lattice of carbon atoms. In…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially)…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
On perfectly vertical surfaces, rolling is conventionally deemed impossible without external torque. While various species like geckos and spiders exhibit vertical locomotion, they cannot achieve rolling; instead, they fall. In this study,…
We propose a new approach to obtain the nanoscale morphology of rough surfaces from low-temperature adsorption experiments. Our method is based on one of the most realistic models of rough surfaces formulated in terms of random correlated…
As 2D materials such as graphene, transition metal dichalcogenides, and 2D polymers become more prevalent, solution processing and colloidal-state properties are being exploited to create advanced and functional materials. However, our…
This review presents the state of the art in strain and ripple-induced effects on the electronic and optical properties of graphene. It starts by providing the crystallographic description of mechanical deformations, as well as the…
We investigate the dissipative mechanisms exhibited by creased material sheets when subjected to mechanical loading, which comes in the form of plasticity and relaxation phenomena within the creases. After demonstrating that plasticity…
Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…
This paper reports on the frictional properties of smooth rubber substrates sliding against rigid surfaces covered with various densities of colloidal nano-particles (average diameter 77 nm). Friction experiments were carried out using a…