Michel Côté et al 2002 J. Phys.: Condens. Matter 14 9997 doi:10.1088/0953-8984/14/42/312
Michel Côté1, Peter D Haynes2 and Carla Molteni2,3
Show affiliationsIn 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.
81.05.Zx New materials: theory, design, and fabrication
71.20.Rv Polymers and organic compounds
71.15.Nc Total energy and cohesive energy calculations
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Soft matter, liquids and polymers
Issue 42 (28 October 2002)
Received 31 May 2002
Published 11 October 2002
Michel Côté et al 2002 J. Phys.: Condens. Matter 14 9997
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