相关论文: Enhanced Li capacity in functionalized graphene: A…
Despite advancements in silicon-based anodes for high-capacity lithium-ion batteries, their widespread commercial adoption is still hindered by significant volume expansion during cycling, especially at high active mass loadings crucial for…
Vertical heterostructures of van der Waals materials enable new pathways to tune charge and energy transport characteristics in nanoscale systems. We propose that graphene Schottky junctions can host a special kind of photoresponse which is…
Large area van der Waals (vdW) thin films are assembled materials consisting of a network of randomly stacked nanosheets. The multi-scale structure and the two-dimensional nature of the building block mean that interfaces naturally play a…
The computational research that will be presented compares the coherent states of multiple layer graphene versus the coherent states of lithium ions diffused within this multilayer graphene. Unlike the prevailing research on graphene…
The optical absorption properties of graphene wrapped dielectric particles have been investigated by using Mie scattering theory and exact multi-scattering method. It is shown that subwavelength strong absorption in infrared spectra can…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
We combine high-level theoretical and \emph{ab initio} understanding of graphite to develop a simple, parametrised force-field model of interlayer binding in graphite, including the difficult non-pairwise-additive coupled-fluctuation…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Accurately modeling interfacial thermal transport in van der Waals heterostructures is challenging due to the limited availability of interlayer interaction potentials. We develop a pairwise interlayer potential for graphene/germanene van…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…
The distribution of net electric charge in graphene is investigated, using both a constitutive atomic charge-dipole interaction model and an approximate analytical solution to Laplace's equation. We demonstrate a strong size dependence of…
We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…
The effects of humidity on the electronic properties of quasi-free standing one layer graphene (QFS 1LG) are investigated via simultaneous magneto-transport in the van der Pauw geometry and local work function measurements in a controlled…
Lithium intercalation into graphite is the foundation for the lithium-ion battery, and the thermodynamics of the lithiation of graphitic electrodes have been heavily investigated. Intercalated lithium in bulk graphite undergoes structural…
Hydrogen is a key player in global strategies to reduce greenhouse gas emissions. In order to make hydrogen a widely-used fuel, we require more efficient methods of storing it than the current standard of pressurized cylinders. An…
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…
The process of hydrogen desorption from graphane (graphene sheet saturated by hydrogen adsorbed from both sides) has been studied using the method of molecular dynamics. The temperature dependences of the time of desorption onset for…