相关论文: Graphene on Ir(111): Physisorption with chemical m…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Graphene has shown great potential for modulating infrared (IR) light in devices as small as 350 nm. At these length scales, nanoscale features of devices, and their interaction with light, can be expected to play a significant role in…
Coupling graphene's excellent electron and spin transport properties with higher spin-orbit coupling material allows tackling the hurdle of spin manipulation in graphene, due to the proximity to van-der-Waals layers. Here we use magneto…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their…
The adsorption of benzene on the Si(100) surface is studied theoretically using the self-consistent van der Waals density functional (vdW-DF) method. The adsorption energies of two competing adsorption structures, butterfly (BF) and…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
Using X-ray photoelectron spectroscopy, thermal desorption spectroscopy, and scanning tunneling microscopy we show that upon keV Xe + irradiation of graphene on Ir(111), Xe atoms are trapped under the graphene. Upon annealing, aggregation…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
The infrared (IR) photoresponse of graphene synthesized by an atmospheric chemical vapor deposition (CVD) system using a mixture of hydrogen and methane gases was studied. The IR sensor devices were fabricated using graphene films…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Graphene constitutes one of the key elements in many functional van der Waals heterostructures. However, it has negligible optical visibility due to its monolayer nature. Here we study the visibility of graphene in various van der Waals…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
Multilayer sorption isotherms of 1-propanol on graphite have been measured by means of high-resolution ellipsometry within the liquid regime of the adsorbed film for temperatures ranging from 180 to 260 K. In the first three monolayers the…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
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…
X-ray photoelectron spectroscopy of graphene is important both for its characterization and as a model for other carbon materials. Despite great recent interest, the intrinsic photoemission of its single layer has not been unambiguously…
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can…
Germanene, a two-dimensional honeycomb germanium crystal, is grown at graphene/Ag(111) and hexagonal boron nitride (h-BN)/Ag(111) interfaces by segregating germanium atoms. A simple annealing process in N2 or H2/Ar at ambient pressure leads…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…