Band Gap Engineering of Nanocones via Mono‐Hydrogenation

Abstract The unique properties of nanocones attract increasing attention from a scientific point of view due to their wide range of electronic applications. Band gap engineering in nanocones is a powerful technique for designing new devices for lasers, light‐emitting diodes, flat panel displays, and solar cells. Therefore, in this research, a detailed theoretical study of the behavior of three different types of nanocones is presented, and one of its most notable findings is the band gaps reduction as a result of introducing the hydrogen atom outside nanocone. The study has presented a complete set of band gap calculations, considering not only pure nanocones, CNCs (carbon nanocones), BNNCs (born nitride nanocons), and SiCNCs (silicon carbide nanocons) but also endohedral and exohedral mono hydrogenated nanocones using density functional theory (DFT). The results show that the band reduction can be up to 72% due to mono hydrogenation of CBNCs as the band gap changes from 4.4 eV for pure BNNCs to 1.2 eV for mono hydrogenated BNNCs. The wide range of band gaps for various hydrogenated nanocones may allow the fundamental control needed to design next‐generation electronic components.