Edge Chemistry Effects on the Structural, Electronic, and Electric Response Properties of Boron Nitride Quantum Dots

The effects of edge hydrogenation
and hydroxylation on the relative
stability and electronic properties of hexagonal boron nitride quantum
dots (h-BNQDs) are investigated. Zigzag edge hydroxylation
is found to result in considerable energetic stabilization of h-BNQDs as well as a reduction of their electronic gap with
respect to their hydrogenated counterparts. The application of an
external in-plane electric field leads to a monotonous decrease of
the gap. When compared to their edge-hydrogenated counterparts, significantly
lower field intensities are required to achieve full gap closure of
the zigzag edge hydroxylated h-BNQDs. These results
indicate that edge chemistry may provide a viable route for the design
of stable and robust electronic devices based on nanoscale hexagonal
boron-nitride systems.