Quantum Dots and Nanoroads of Graphene Embedded in Hexagonal Boron Nitride

Abstract

The quest for novel two-dimensional materials has led to the discovery of hybrids where graphene and hexagonal boron nitride (h-BN) occur as phase-separated domains. Using first-principles calculations, we study the energetics and electronic and magnetic properties of such hybrids in detail. The formation energy of quantum dot inclusions (consisting of n carbon atoms) varies as 1/√n, owing to the interface. The electronic gap between the occupied and unoccupied energy levels of quantum dots is also inversely proportional to the length scale, 1/√n—a feature of confined Dirac fermions. For zigzag nanoroads, a combination of the intrinsic electric field caused by the polarity of the h-BN matrix and spin polarization at the edges results in half-metallicity; a band gap opens up under the externally applied “compensating” electric field. For armchair nanoroads, the electron confinement opens the gap, different among three subfamilies due to different bond length relaxations at the interfaces, and decreasing wi...