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The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has been…
Nanopores are both a tool to study single-molecule biophysics and nanoscale ion transport, but also a promising material for desalination or osmotic power generation. Understanding the physics underlying ion transport through nano-sized…
Recently fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of…
Transition metal dichalcogenides (TMDCs) have recently shown much promise as thin layer semiconductors in application to transistor technology. TMDCs provide a unique vantage point for studying the properties of phosphorene, a highly…
Electronic DNA sequencing using two-dimensional (2D) materials such as graphene has recently emerged as the next-generation of DNA sequencing technology. Owing to its commercial availability and remarkable physical and conductive…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Controlling the spatial distribution of liquid droplets on surfaces via surface energy patterning can be used to control material delivery to specified regions via selective liquid/solid wetting. While studies of the equilibrium shape of…
The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
In this paper, we investigate the adsorption of water monomer on fluorinated graphene using state-of-the-art first principles methods within the framework of density functional theory (DFT). Four different methods are employed to describe…
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…
The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arrangements, including both contact pairs and water separated…
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a complement to experiments, accurate adsorption energies can be…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
Graphene-water interaction has been under scrutiny ever since graphene discovery and realization of its exceptional properties. Several computational and experimental reports exist that have tried to look into the interactions involved,…
We develop a diffuse solid method that is versatile and accurate for modeling wetting and multiphase flows in highly complex geometries. In this scheme, we harness N + 1-component phase field models to investigate interface shapes and flow…
Fundamental insight into lattice dynamics and phonon transport is critical to the efficient manipulation of heat flow, which is one of the appealing thermophysical problems with enormous practical implications. Phosphorene, a novel…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…