Edge Chemistry
Effects on the Structural, Electronic,
and Electric Response Properties of Boron Nitride Quantum Dots
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Abstract
The effects of edge hydrogenation
and hydroxylation on the relative
stability and electronic properties of hexagonal boron nitride quantum
dots (<i>h</i>-BNQDs) are investigated. Zigzag edge hydroxylation
is found to result in considerable energetic stabilization of <i>h</i>-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 <i>h</i>-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