Bhowrnick, Somnath and Singh, Abhishek K and Yakobson, Boris I (2011) Quantum Dots and Nanoroads of Graphene Embedded in Hexagonal Boron Nitride. In: Journal of Physical Chemistry C, 115 (20). pp. 9889-9893.
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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/root 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/root 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 with the width.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to American Chemical Society.|
|Department/Centre:||Division of Chemical Sciences > Materials Research Centre|
|Date Deposited:||15 Jun 2011 08:00|
|Last Modified:||15 Jun 2011 08:00|
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