Band gap modulation of Si-C binary core/shell nanowires by composition and ratio

摘要

Core/shell nanowires (CSNWs) composed of Si, C, and SiC are promising systems for optoelectronic devices. Through computational investigations, we find that the band gaps (E-sigma) of these nanowires can be controlled not only by changing their composition, but also by adjusting the core/shell thickness ratio. For Si/SiC or SiC/C CSNWs with a fixed total number of layers, the dependence of E-sigma on the core/shell thickness ratio shows a bowing effect. E-sigma can be tuned from a few eV all the way to zero. These investigations provide direction for designing optoelectronic devices based on Earth-abundant elements.