Strain-Engineering of
Band Gaps in Piezoelectric Boron
Nitride Nanoribbons
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Abstract
Two-dimensional atomic sheets such as graphene and boron
nitride
monolayers represent a new class of nanostructured materials for a
variety of applications. However, the intrinsic electronic structure
of graphene and h-BN atomic sheets limits their direct application
in electronic devices. By first-principles density functional theory
calculations we demonstrate that band gap of zigzag BN nanoribbons
can be significantly tuned under uniaxial tensile strain. The unexpected
sensitivity of band gap results from reduced orbital hybridization
upon elastic strain. Furthermore, sizable dipole moment and piezoelectric
effect are found in these ribbons owing to structural asymmetry and
hydrogen passivation. This will offer new opportunities to optimize
two-dimensional nanoribbons for applications such as electronic, piezoelectric,
photovoltaic, and opto-electronic devices