相关论文: A Rigorous Method of Calculating Exfoliation Energ…
Liquid phase exfoliation is a commonly used method to produce 2D nanosheets from a range of layered crystals. However, such nanosheets display broad size and thickness distributions and correlations between area and thickness, issues that…
Isolation and characterization of mechanically exfoliated black phosphorus flakes with a thickness down to two single-layers is presented. A modification of the mechanical exfoliation method, which provides higher yield of atomically thin…
Graphene stands as a promising material with vast potential across energy storage, electronics, etc. Here, we present a novel mechanical approach utilizing ultrasonic high-energy intercalation exfoliation to extract monolayer graphene from…
Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report on a novel chemical-free mechanism of graphene exfoliation from…
Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface…
The formation energy of a solid surface can be extracted from slab calculations if the bulk energy per atom is known. It has been pointed out previously that the resulting surface energy will diverge with slab thickness if the bulk energy…
Stacking and twisting 2D van der Waals (vdW) layers have become versatile platforms to tune electron correlation. These platforms rely on exfoliating vdW materials down to a single and few vdW layers. We calculate the intrinsic…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…
The scalable and high-efficiency production of two-dimensional (2D) materials is a prerequisite to their commercial use. Currently, only graphene and graphene oxide can be produced on a ton scale, and the inability to produce other 2D…
Graphene is at the centre of nanotechnology research. In order to fully exploit its outstanding properties, a mass production method is necessary. Two main routes are possible: large-scale growth or large-scale exfoliation. Here, we…
We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
In liquid-phase exfoliation for the production of 2D nanomaterials fluid forces are used to gently overcome adhesive interlayer forces, leading to single- or few-layer 2D nanomaterials. Predicting accurately the critical fluid shear rate…
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation of the interface. We distinguish the latter {\it…
Discovery of atomically thin black phosphorus (called phosphorene) holds promise to be used as an alternative two-dimensional material to graphene and transition metal dichalcogenides especially as an anode material for lithium-ion…
The removal of single atomic layers from multi-layer graphene using a He plasma is reported. By applying sample biases of -60 and +60 V during He plasma exposure, layer removal is found to be due to electrons instead of He ions or neutrals…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
Friction is a ubiquitous phenomenon that greatly affects our everyday lives and is responsible for large amounts of energy loss in industrialised societies. Layered materials such as graphene have interesting frictional properties and are…
Black phosphorus and its single-layer constituent, phosphorene, have emerged as promising two-dimensional materials with remarkable tribological properties. However, recent experimental investigations revealed that the their lubricating…