Energetics and Electronic Structure of Triangular Hexagonal Boron Nitride Nanoflakes

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated...

Energetics and Electronic Structure of h-BN Nanoflakes

We studied the energetics and electronic structure of hexagonal boron nitride (h-BN) nanoribbons with hydrogenated and clean edges with respect to the detailed edge shapes using density functional theory. Our calculations showed that the stability of h-BN edges strongly depends on the edge termination. In the case of hydrogenated edges, the formation energy is constant for all edge angles rangi...

Opening of triangular hole in triangular-shaped chemical vapor deposited hexagonal boron nitride crystal

In-plane heterostructure of monolayer hexagonal boron nitride (h-BN) and graphene is of great interest for its tunable bandgap and other unique properties. Here, we reveal a H2-induced etching process to introduce triangular hole in triangular-shaped chemical vapor deposited individual h-BN crystal. In this study, we synthesized regular triangular-shaped h-BN crystals with the sizes around 2-10...

Adhesion and electronic structure of graphene on hexagonal boron nitride substrates

Hexagonal boron-nitride nanomesh magnets