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First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric screening that induces half-semimetallicity at the interface, with a gap of at least a few tenths of eV for one spin orientation and a tiny gap of hundredths of eV for the other. The dependence with ribbon widths is discussed, showing that a range of ribbon widths is required to obtain half-semimetallicity. These results open new routes for tuning electronic properties at nanointerfaces and exploring new physical effects similar to those observed at oxide interfaces, in lower dimensions.
First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show that defects
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects residing in
While some of the most elegant applications of topological insulators, such as quantum anomalous Hall effect, require the preservation of Dirac surface states in the presence of time-reversal symmetry breaking, other phenomena such as spin-charge con
In van der Waals heterostructures, the periodic potential from the Moire superlattice can be used as a control knob to modulate the electronic structure of the constituent materials. Here we present a nanoscale angle-resolved photoemission spectrosco
Controlling the electronic properties via bandstructure engineering is at the heart of modern semiconductor devices. Here, we extend this concept to semimetals where, utilizing LuSb as a model system, we show that quantum confinement lifts carrier co