Related papers: Defect migration and phase transformations in 2D i…
Understanding the magnetic properties of graphenic nanostructures is instrumental in future spintronics applications. These magnetic properties are known to depend crucially on the presence of defects. Here we review our recent theoretical…
The electronic properties of twisted bilayer graphene on SiC substrate were studied via combination of transport measurements and scanning tunneling microscopy. We report the observation of enhanced intervalley scattering from one Dirac…
Transition metal dichalcogenide (TMD) bilayers with an interlayer twist exhibit a moire super-period, whose effects can manifest in both structural and electronic properties. Atomic displacements can lead to reconstruction into domains of…
The folding of monolayer graphene leads to new layered systems, termed twisted bilayer graphene (TBG), generally displaying a certain interlayer rotation away from crystallographic alignment. We here present an atomic force microscopy study…
Charged colloidal particles - both on the nano and micron scales - have been instrumental in enhancing our understanding of both atomic and colloidal crystals. These systems can be straightforwardly realized in the lab, and tuned to…
Previous experimental observations for H intercalation under graphene on SiC surfaces motivate clarification of configuration stabilities and kinetic processes related to intercalation. From first-principles density-functional-theory (DFT)…
Intercalation of two-dimensional (2D) iron chalcogenides with molecular species requires disentangling electronic and structural contributions to understand the puzzling limit to superconducting transition temperature ($T_c$) at the…
We characterise the dynamics of electrons in twisted bilayer graphene by analysing the time-evolution of electron waves in the atomic lattice. We perform simulations based on a kernel polynomial technique using Chebyshev polynomial; this…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
A Double Ising Spin model for uniaxially structurally modulated materials exhibits as a special feature phase transitions between phases with equal wave numbers but different pseudo spin configurations. The character of these `internal'…
This article reviews progress in the theoretical modelling of the electronic structure of rotationally faulted multilayer graphenes. In these systems the crystallographic axes of neighboring layers are misaligned so that the layer stacking…
Electrochemical intercalation is a powerful method for tuning the electronic properties of layered solids. In this work, we report an electro-chemical strategy to controllably intercalate lithium ions into a series of van der Waals (vdW)…
In this work, we employ the LDA, GGA and GGA with four vdW corrections to study crystal and electronic structures of bilayer transition metal dichalcogenides (TMDs) with different twist angles. We find the GGA interlayer distance of bilayer…
We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS$_2$-graphene and MoS$_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio,…
Second-order superlattices form when moir\'e superlattices of similar periodicities interfere with each other, leading to even larger superlattice periodicities. These crystalline structures have been engineered utilizing two-dimensional…
Interfacial ice on graphene has attracted much attention because it is a model system to study two-dimensional (2D) ice structures on chemically inert substrates. While water-graphene interaction was usually assumed to be negligible, the…
In transition metal dichalcogenides the spin-orbit interaction affects differently the conduction and valence band energies as functions of $k$ and the band gap is large. Consequently, when a perpendicular magnetic field $B$ is applied the…
Non-diffusive effects in charge transport become relevant as device sizes and features become comparable to the electronic mean free path. As a model system, we investigate the electric transport around mesoscopic defects in graphene with…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
Bilayer graphene (BLG) with a tunable bandgap appears interesting as an alternative to graphene for practical applications, thus its transport properties are being actively pursued. Using density functional theory and perturbation analysis,…