相关论文: A Rigorous Method of Calculating Exfoliation Energ…
Monolayer phosphorene provides a unique two-dimensional (2D) platform to investigate the fundamental many-body interactions. However, owing to its high instability, unambiguous identification of monolayer phosphorene has been elusive.…
A method was developed to calculate the free energy of 2D materials on substrates and was demonstrated by the system of graphene and {\gamma}-graphyne on copper substrate. The method works at least 3 orders faster than state-of-the-art…
Highly Oriented Pyrolytic Graphite was exfoliated via pulsed discharge plasma in liquid nitrogen. The potential mechanisms involved were investigated by observing the treated surface of the graphitic material and the obtained particles.…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
Semi-empirical mass formula of the atomic nucleus describe binding energies of the nuclei. In the simple form of this formula, there are five terms related to the properties of the nuclear structure. The coefficients in each terms can be…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
Solvents are an essential element in the production and processing of two-dimensional (2D) materials. For example, the liquid phase exfoliation of layered materials requires a solvent to prevent the resulting monolayers from re-aggregating,…
Understanding and exploiting the remarkable optical and electronic properties of phosphorene require mass production methods that avoid chemical degradation. While solution-based strategies have been developed for scalable exfoliation of…
A second order extrapolation method is presented for shell model calculations, where shell model energies of truncated spaces are well described as a function of energy variance by quadratic curves and exact shell model energies can be…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
We propose a method for the simulation of particle fragmentation based on the calculation of the energy landscape inside the particle. The landscape of strain energy is calculated in terms of internal stress using the principles of damage…
We have investigated the effect of ambient gas pressure (Argon) used during thermal exfoliation of graphite oxide on the number of graphene sheets in the resulting graphene. The ambience gas Ar pressures used are 80, 25, 1 atmosphere and…
Ultrasonication is widely used to exfoliate two dimensional (2D) van der Waals layered materials such as graphene. Its fundamental mechanism, inertial cavitation, is poorly understood and often ignored in ultrasonication strategies…
Phosphorene, a two-dimensional (2D) monolayer of black phosphorus, has attracted considerable theoretical interest, although the experimental realization of monolayer, bilayer, and few-layer flakes has been a significant challenge. Here we…
Few layer graphene (FLG) was synthesized by $\mu$-wave assisted exfoliation of expanded graphite in toluene with an overall yield from c.a. 7% to 20%. A significant difference in the absorption of $\mu$-waves by the expanded graphite and…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…
The discovery of graphene led to a burst in search for 2D materials originating from layered atomic crystals coupled by van der Waals force. While bulk bismuth crystals share this layered crystal structure, unlike other group V members of…