Shape-dependent confinement of the nanodiamond band gap

By exploiting the link between form and function, the engineering of crystalline materials is providing new opportunities for the development of designer materials, especially at the nanoscale. Tailoring of the nanodiamond band gap remains one of the unresolved challenges in the development of nanodiamond-based electronics, though exceptional progress has been made in controlling particle size and surface properties. In this article electronic structure simulations are used to show that, due to the inhomogeneous distribution of states with respect to the surface, the shape of individual diamond nanocrystals may also offer a way of tuning the band gap within the quantum confinement regime.