Material design from first principles: the case of boron nitride polymers

Michel Côté, Peter D. Haynes and Carla Molteni

Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Madingley Road, Cambridge, CB3 0HE, UK

In recent years, first-principles quantum-mechanical simulations have become established as a complementary tool to experiments in the design and characterization of new materials. Here we illustrate this in the case of boron nitride (BN) analogues of conjugated organic polymers which offer a cheap alternative to inorganic semiconductors in the manufacture of electronic devices. By analogy with heterostructures, such as quantum wells and superlattices, currently used by the conventional semiconductor industry, we show how copolymers consisting of sections of carbon and BN can be designed to tune the electronic properties of these new materials.

PACS: 71.20.Rv, 61.82.Pv, 71.15.Mb, 71.15.Hx