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The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this work, we employ quantum Monte Carlo (QMC) to study the…
We improvise a novel approach to carry out first-principles simulations of graphene-based vertical field effect tunneling transistors that consist of a graphene$|${\it h}-BN$|$graphene multilayer structure. Within the density functional…
We present a multi-scale density functional theory (DFT) informed molecular dynamics and tight-binding (TB) approach to capture the interdependent atomic and electronic structures of twisted bilayer graphene. We calibrate the flat band…
We present a theoretical model and experimental demonstration of thin liquid film deformations due to a dielectric force distribution established by surface electrodes. We model the spatial electric field produced by a pair of parallel…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
We investigate the interplay between electronic screening inside a metal and screening by a polar molecular solvent, focusing on their impact on the charge induced by an ion and the solvent structure at the interface. To that end, we…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…
Combining the electronic properties of graphene and molybdenum disulphide (MoS$_2$) monolayers in two-dimensional (2D) ultrathin hybrid nanocomposites have been synthesized experimentally to create excellent electronic, electrochemical,…
We have developed a technique to tune the carrier density in graphene using a lithium-ion-based solid electrolyte. We demonstrate that the solid electrolyte can be used as both a substrate to support graphene and a back gate.It can induce a…
Coarse grained molecular dynamics simulations are presented in which the sensitivity of the ice nucleation rate to the hydrophilicity of a graphene nanoflake is investigated. We find that an optimal interaction strength for promoting ice…
Using graphene as a tuneable optical material enables a series of optical devices such as switchable radar absorbers, variable infrared emissivity surfaces, or visible electrochromic devices. These devices rely on controlling the charge…
The structural organization of liquids near solid interfaces profoundly influences phenomena such as wettability, nanofluidic transport, and interfacial heat transfer. This study introduces the Interfacial Layering Oscillator Model (ILOM),…
We model cyclic voltammetry experiments on supported lipid films where a non-trivial dependence of the capacitance on the applied voltage is observed. Previously, based on a mean-field treatment of the Flory-Huggins type, under the…
Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…
The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…
We propose a hydrodynamic model describing steady-state and dynamic electron and hole transport properties of graphene structures which accounts for the features of the electron and hole spectra. It is intended for electron-hole plasma in…
The influence of hydrated cation-{\pi} interaction forces on the adsorption and filtration capabilities of graphene-based membrane materials is significant. However, the lack of interaction potential between hydrated Cs+ and graphene limits…
The geometry of two-dimensional crystalline membranes dictates their mechanical, electronic and chemical properties. The local geometry of a surface is determined from the two invariants of the metric and the curvature tensors. Here we…