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Molten iron chlorides are central to emerging energy technologies, including electrochemical iron production and redox flow batteries. Optimizing their electrochemical performance and transport properties requires atomic-scale structural…
Using in situ low-energy electron microscopy and density functional theory, we studied the growth structure and work function of bilayer graphene on Pd(111). Low-energy electron diffraction analysis established that the two graphene layers…
The properties of graphene-like BC$_6$N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N…
Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes…
The transition-metal dichalcogenide (TMDC) in the family of $\mathrm{MX}_2$ ($\mathrm{M}=\mathrm{Mo},\mathrm{W}$; $\mathrm{X}=\mathrm{S},\mathrm{Se}$) and the graphene monolayer are atomically thin semiconductors and semimetal,…
Atomically thin transition metal dichalcogenides (TMDs) have distinct opto-electronic properties including enhanced luminescence and high on-off current ratios, which can be further modulated by making more complex TMD heterostructures.…
Organic charge-transfer complexes (CTCs) formed by strong electron acceptor and strong electron donor molecules are known to exhibit exotic effects such as superconductivity and charge density waves. We present a low-temperature scanning…
It has been argued that in atomic-resolution transmission electron microscopy (TEM) of sparse weakly scattering structures, such as small biological molecules, multiple electron scattering usually has only a small effect, while the…
High-harmonic generation (HHG) in solids is an emerging method to probe ultrafast electron dynamics in solids at attosecond timescale. In this work, we study HHG from monolayer and bilayer graphene. Bilayer graphenes with AA and AB stacking…
Photoemission, from core levels and valence band, and low-energy electron diffraction (LEED) have been employed to investigate the electronic and structural properties of novel graphene-ferromagnetic (G-FM) systems,obtained by intercalation…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
Multilayer graphene with different stacking sequences has emerged as a powerful setting for correlated and topological phases. In parallel, progress in graphene heterostructures with magnetic or correlated materials-most notably the Kitaev…
Materials can, in principle, be imaged at the level of individual atoms with aberration corrected transmission electron microscopy. However, such resolution can be attained only with very high electron doses. Consequently, radiation damage…
Graphene has shown great application opportunities in future nanoelectronic devices due to its outstanding electronic properties. Moreover, its impressive optical properties have been attracting the interest of researchers, and, recently,…
We investigate the dispersion relation and damping of plasmon modes in a bilayer-monolayer graphene heterostructure with carrier densities and at zero temperature within the random-phase-approximation taking into account the nonhomogeneity…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon intercalation, Ni grows epitaxially on Ir(111), resulting in a…
Epitaxial graphene grown on metallic substrates presents, in several cases, a long-range periodic structure due to a lattice mismatch between the graphene and the substrate. For instance, graphene grown on Ir(111), displays a corrugated…
$^{13}$CO molecules are intercalated under a single layer graphene film on Ru(0001) and interrogated with helium low energy ion scattering. Single scattering is used to determine the mass distribution of atomic species visible to the ion…