Related papers: Graphene/Li-Ion battery
It is shown that clustering of charged impurities on graphene can suppress their contribution to the resistivity by a large factor of about the number of impurities per cluster, while leaving the density dependence unchanged. If the cluster…
Graphene decorated with 5d transitional metal atoms is predicted to exhibit many intriguing properties; for example iridium adatoms are proposed to induce a substantial topological gap in graphene. We extensively investigated the…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Generating spintronic devices has been a goal for the nano-science. We have used density function theory to determine magnetic phases of single layer and bilayer lithium doped graphene nanoflakes. We have introduced graphene flakes as…
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…
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…
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 charge form factor of ${}^6$Li nucleus is considered on the basis of its cluster structure. The charge density of ${}^6$Li is presented as a superposition of two terms. One of them is a folded density and the second one is a sum of…
Two-dimensional (2D) materials as electrodes is believed to be the trend for future Li-ion and Na-ion batteries technologies. Here, by using first-principles methods, we predict that the recently reported borophene (2D born sheet) can serve…
A flexible, light weight and high conductivity current collector is the key element that enables fabrication of high performance flexible lithium ion battery. Here we report a thin, light weight and flexible lithium ion battery that uses…
Two-dimensional (2D) carbon allotropes have attracted growing interest for their structural versatility and potential in energy storage and nanoelectronics. We propose Athos-Graphene (AG), a novel 2D carbon allotrope inspired by the…
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…
Density functional theory (DFT) and many body perturbation theory at the G$_0$W$_0$ level are employed to study the electronic properties of polythiophene (PT) adsorbed on graphene surface. Analysis of charge density difference shows the…
We carefully investigated the storage of lithium in titania films on various substrates as a function of thickness. The experiments enable us to precisely separate contributions from bulk and boundary storage. The battery capacity…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
Using density-functional theory and a tight-binding approach we investigate the physical origin of distinct favourable geometries of adsorbed hydrogen atoms in various graphyne structures, and the relation with electronic properties. In…
Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
Diverse magnetic and electronic properties of halogen-adsorbed silicene are investigated by the first-principles theoretical framework, including the adatom-diversified geometric structures, the atom-dominated energy bands, the spatial spin…
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…