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First principles methods are a powerful tool to investigate
the structural and electronic properties of existing and
potentially interesting new materials in a controlled
way. Relying on their predicting power,
we have used them to design
a series of polymer structures, using BN and carbon
monomers as building blocks.
The energy gaps of BN polymers are larger than those of their
carbon counterparts, making them
active in a
different spectral range.
Band gap engineering, with a wide tuning range, can be achieved by
combining BN and carbon monomers in
similar in spirit to
conventional semiconductor heterostructures.
polymers are currently synthesized for other purposes, e.g. as
precursors to ceramics,
our calculations suggest that they may also be useful for
making versatile materials which can be adopted in a wide range
of applications in electronic devices.
Peter D. Haynes