Related papers: Strain induced lithium functionalized graphane as …
Enhancing the electronic and diffusion properties of lithium-ion batteries is crucial for improving the performance of the fast-growing energy storage devices. Recently, fast-charging capability of commercial-like lithium-ion anodes with…
Doped HfO2 thin films exhibit robust ferroelectric properties even for nanometric thicknesses, are compatible with current Si technology and thus have great potential for the revival of integrated ferroelectrics. Phase control and…
Tuning the charge carrier density of two-dimensional (2D) materials by incorporating dopants into the crystal lattice is a challenging task. An attractive alternative is the surface transfer doping by adsorption of molecules on 2D crystals,…
Stanene, composed of tin atoms arranged in a single layer, is the tin analogue of graphene and past studies predicted it to be a topological insulator. An energy band gap (of $\sim 0.1$~eV) was obtained in previous calculations for the…
Here, we report on controlling strain in graphene by trapping molecules at the graphene-substrate interface, leveraging molecular dipole moments. Spectroscopic and transport measurements show that strain correlates with the dipole moments…
Molecular hydrogen is at the core of hydrogen energy applications and has the potential to significantly reduce the use of carbon dioxide emitting energy processes. However, hydrogen gas storage is a major bottleneck for its large-scale use…
The practical applications of lithium selenium (Li-Se) batteries are impeded primarily due to the dissolution and migration of higher order polyselenides (Li2Sen) into the electrolyte (known as shuttle effect) and inactive deposition of…
We report on the existence of water-gated charge doping of graphene deposited on atomically flat mica substrates. Molecular films of water in units of ~0.4 nm-thick bilayers were found to be present in regions of the interface of…
Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…
We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding…
N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have been synthesized recently through the polymerization of triazine- and pyrazine-based monomers. Since the two-dimensional nano-structures are mainly composed of light-weight…
Recently, Liu et al. reported that Ti2CTx MXene have ultra-high hydrogen storage capacity (8.8 wt.%) at room temperature. For the purpose to clearly understand the hydrogen storage (H-storage), the composition of studied samples should be…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies. Classical density…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
While the mechanical distortions change the electronic properties of graphene significantly, the effects of electronic manipulation on its mechanical properties have not been known. Using first-principles calculation methods, we show that,…
We demonstrate tunable solid state and flexible graphene field effect devices (FEDs) fabricated using a poly(methylmethacrylate) (PMMA) and lithium fluoride (LiF) composite dielectric. Increasing the concentration of LiF in the composite…
It is generally accepted that the hydrophilic property of graphene can be affected by the underlying substrate. However, the role of intrinsic vs. substrate contributions and the related mechanisms are vividly debated. Here we show that the…
Using density functional theory simulations, this study introduces Petal-Graphyne (PLG), a novel multi-ring metallic structure composed of 4-, 8-, 10-, and 16-membered rings. Its structural, electronic, and lithium/sodium storage properties…