Conclusion

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 one-dimensional heterostructures, similar in spirit to conventional semiconductor heterostructures. While BN 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.