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We outline a Kohn-Sham-Dirac density-functional-theory (DFT) scheme for graphene sheets that treats slowly-varying inhomogeneous external potentials and electron-electron interactions on an equal footing. The theory is able to account for…
Placing and twisting graphene on transition metal dichalcogenides (TMDC) forms a van der Waals (vdW) heterostructure. The occurrence of Zeeman splitting and Rashba spin-orbit coupling (SOC) changes graphene's linear dispersion and…
Research on graphene and other two-dimensional atomic crystals is intense and likely to remain one of the hottest topics in condensed matter physics and materials science for many years. Looking beyond this field, isolated atomic planes can…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
Van der Waals heterostructures (vdWHs) combine different layered materials with properties of interest,1 such as two-dimensional (2D) semimetals, semiconductors, magnets or superconductors. These heterostructures provide the possibility of…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…
We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern…
Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new twodimensional (2D) material that holds promise for electronic and photonic technology. Here we experimentally demonstrate that the electronic structure…
Van der Waals (vdW) heterostructures, which combine bi-dimensional materials of different properties, enable a range of quantum phenomena. Here, we present a comparative study between the electronic properties of mono- and bi-layer of…
We use a van-der-Waals pickup technique to fabricate different heterostructures containing WSe$_2$(WS$_2$) and graphene. The heterostructures were structured by plasma etching, contacted by one-dimensional edge contacts and a topgate was…
The celebrated electronic properties of graphene have opened way for materials just one-atom-thick to be used in the post-silicon electronic era. An important milestone was the creation of heterostructures based on graphene and other…
We consider the effect of atomic hydrogen exposure to a system of two undoped sheets of graphene grown near a silica surface (the first adsorbed to the surface and the second freestanding near the surface). In the absence of atomic hydrogen…
We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the…
In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different…
The main features of the conductivity of doped single layer graphene are analyzed, and models for different scattering mechanisms are presented.
Monolayers of transition metal dichalcogenides are semiconducting materials which offer many prospects in optoelectronics. A monolayer of molybdenum disulfide (MoS2) has a direct bandgap of 1.88 eV. Hence, when excited with optical photon…
By investigating the optoelectronic properties of prototypical graphene/hexagonal boron nitride (h-BN) heterostructures, we demonstrate how a nanostructured combination of these materials can lead to a dramatic enhancement of light-matter…