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Acceptor and donor doping is a standard for tailoring semiconductors. More recently, doping was adapted to optimize the behavior at ferroelectric domain walls. In contrast to more than a century of research on semiconductors, the impact of…
Magnetic proximity effects in Co/hBN/graphene heterostructures are systematically analyzed via first-principles calculations, demonstrating a pronounced localized spatial variation of the induced spin polarization of graphene's Dirac…
In magic angle twisted bilayer graphene, transport, thermodynamic and spectroscopic experiments pinpoint at a competition between distinct low-energy states with and without electronic order. We use Dynamical Mean Field Theory (DMFT) on the…
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to…
It is well known that impurities play a central role in the linear and nonlinear response of graphene at optical and terahertz frequencies. In this work, we calculate the bands and intraband dipole connection elements for nitrogen-doped…
The electronic properties and optical excitations are investigated in the geometry- and field-modulated bilayer graphene systems, respectively, by using the tight-binding model and Kubo formula. The stacking symmetry of bilayer graphene can…
Controlling the charge carrier density provides an efficient way to trigger phase transitions and modulate the optoelectronic properties in natural materials. This approach could be used to induce topological transitions in the optical…
Graphene halfly doped with H or F possesses local magnetization at the undoped C sites. Thus the Seebeck coefficient is different for each spin channel and its sign also changes depending on the spin polarization. Deposition of doped…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
By employing x-ray photoelectron spectroscopy (XPS), we have been able to establish the occurrence of charge-transfer doping in few-layer graphene covered with electron acceptor (TCNE) and donor (TTF) molecules. We have performed…
We examine the robustness of the S-shaped current-voltage characteristics associated with hot-carrier-induced electrical breakdown in perforated graphene metasurfaces (PGMs) as a function of doping. The perforation of the graphene layer…
Penta-graphene is a quasi-two-dimensional carbon allotrope consisting of a pentagonal lattice in which both sp2 and sp3-like carbons are present. Unlike graphene, penta-graphene exhibits a non-zero bandgap, which opens the possibility of…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
As a possible way of modifying the intrinsic properties of graphene we study the doping of graphene by embedded boron clusters with density functional theory. Cluster doping is technologically relevant as the cluster implantation technique…
Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
The electronic properties of doped bilayer graphene in presence of bottom and top gates have been studied and characterized by means of Density Functional Theory calculations. Varying independently the bottom and top gates it is possible to…
Even weak van der Waals (vdW) adhesion between two-dimensional solids may perturb their various materials properties owing to their low dimensionality. Although the electronic structure of graphene has been predicted to be modified by the…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…