Related papers: Screening and understanding Li adsorption on 2-dim…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
Unlocking the design of Li-S batteries where no shuttle effects appears, and thus their energy storage capacity does not diminish over time, would enable the manufacturing of energy storage devices more performant than the current Li-ion…
Lithium (Li) is the simplest metal and the lightest solid element. Here we report the first demonstration of controlled growth of two-dimensional (2D) ultrathin Li nanosheets with large lateral dimensions up to several hundreds of…
We study in this paper the localization of light and the dielectric properties of thin metal-dielectric composites at the percolation threshold and around a resonant frequency where the conductivities of the two components are of the same…
Developing applicable two-dimensional (2D) electrode materials with high performance, especially with high ion storage capacity, has become an ever more obsessive quest in recent years. Based on first-principles calculations, we report that…
First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li-$2s$ orbital is donated to graphene and is…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
Nano-materials, such as metal-organic frameworks, have been considered to capture CO$_2$. However, their application has been limited largely because they exhibit poor selectivity for flue gases and low capture capacity under low pressures.…
Lithium-ion secondary batteries have been used in a wide variety of purposes, such as for powering mobile devices and electric vehicles, but their performance should be improved. One of the factors that limits their performance is the…
The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…
Two-dimensional (2D) materials, such as graphene, transition metal dichalcogenides (TMDs), black phosphorus (BP) and related derivatives, have attracted great attention due to their advantages of flexibility, strong light-matter…
Two-dimensional (2D) compounds provide unique building blocks for novel layered devices and hybrid photonic structures. However, large surface-to-volume ratio in thin films enhances the significance of surface interactions and charging…
Fast-growing electronics industry and future energy storage needs have encouraged the design of rechargeable batteries with higher storage capacities, and longer life times. In this regard, two-dimensional (2D) materials, specifically boron…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen storage substrates as they possess high surface area, large number of active sites, low molecular mass, and hydrogen molecules can be adsorbed on both sides of…
In the present study we investigate the irradiation-defects hybridized graphene scaffold as one potential building material for the anode of Li-ion batteries. Designating the Wigner V22 defect as a representative, we illustrate the…
Layered two-dimensional (2D) materials have revolutionized how we approach light-matter interactions, offering unprecedented optical and electronic properties with the potential for vertical heterostructures and manipulation of spin-valley…
The study of the adsorption phenomenon of helium began many decades ago with the discovery of graphite as a homogeneous substrate for investigation of physically adsorbed monolayer films. In particular, helium monoatomic layers on graphite…
Despite being only a few atoms thick, single-layer two-dimensional (2D) materials display strong electron-photon interactions that could be utilized in efficient light modulators on extreme subwavelength scales. In various applications…