相关论文: First-principles multiscale modelling of charged a…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The enhanced nonlinear optical response of a one-dimensional (1D) photonic crystal (PC) made from polymers and graphene composites is observed. The graphene PC was fabricated by spin-coating. It shows obvious bandgaps at two wavelengths in…
Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
Crystallographic defects play a key role in determining the properties of crystalline materials. The new class of two-dimensional materials, foremost graphene, have enabled atomically resolved studies of defects, such as vacancies, grain…
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While…
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials…
The dynamical dielectric function of two dimensional graphene at arbitrary wave vector $q$ and frequency $\omega$, $\epsilon(q,\omega)$, is calculated in the self-consistent field approximation. The results are used to find the dispersion…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
We devise a theory of adsorption of low-energy atoms on suspended graphene membranes maintained at 10 K based on a model of atom-acoustic phonon interactions. Our primary technique includes a non-perturbative method which treats the…
Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…
Devices made from two dimensional materials such as graphene and transition metal dichalcogenides exhibit remarkable electronic properties of interest to many subdisciplines of nanoscience. Owing to their 2D nature, their quality is highly…
Work function-mediated charge transfer in graphene/$\alpha$-RuCl$_3$ heterostructures has been proposed as a strategy for generating highly-doped 2D interfaces. In this geometry, graphene should become sufficiently doped to host surface and…
The geometric and electronic properties of Bi-adsorbed monolayer graphene, enriched by the strong effect of substrate, are investigated by first-principles calculations. The six-layered substrate, corrugated buffer layer, and slightly…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…