Related papers: Strain induced lithium functionalized graphane as …
Using density functional theory we show that an applied electric field substantially improves the hydrogen storage properties of a BN sheet by polarizing the hydrogen molecules as well as the substrate. The adsorption energy of a single H2…
Nitrogen-doped graphene was recently synthesized and was reported to be a catalyst for hydrogen dissociative adsorption under a perpendicular applied electric field (F). In this work, the diffusion of H atoms on N-doped graphene, in the…
We have used calculations based on density functional theory to investigate the energetics of hydrogen absorption in calcium-intercalated graphites. We focus particularly on the absorption energy and the stability of the hydrogenated…
Holey graphyne (HGY), a novel 2D single-crystalline carbon allotrope, was synthesized most recently by Castro-Stephens coupling reaction. The natural existing uniform periodic holes in the 2D carbon-carbon network demonstrate its tremendous…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries.…
Based on the first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by donating part…
Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…
Methane, the primary constituent of natural gas, binds too weakly to nanostructured carbons to meet the targets set for on-board vehicular storage to be viable. We show, using density functional theory calculations, that replacing graphene…
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…
We have developed a technique to tune the carrier density in graphene using a lithium-ion-based solid electrolyte. We demonstrate that the solid electrolyte can be used as both a substrate to support graphene and a back gate.It can induce a…
Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and…
It has been recently observed that the conventional electron-phonon mediated superconducting phase in graphene can be easily induced by doping its surface with the lihitum adatoms. Due to the emerging interest in this field of research we…
The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
The potential of tetra-penta-deca-hexagonal graphene (TPDH-gr), a recently proposed 2D carbon allotrope as an anodic material in lithium ion batteries (LIB), was investigated through density functional theory (DFT) calculations. The results…
Using full-potential density functional theory (DFT) calculations, we found a small asymmetry in the Fermi velocity of electrons and holes in graphene. These Fermi velocity values and their average were found to decrease with increasing…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…