Density functional theory study on configurations and electronic properties of periodic nanoridges

Periodic nanoridges (PNRs), a new kind of hybrid nanostructures which consists of graphene monolayer and zigzag single-wall carbon nanotube (SWCNT), were engineered in this work. With density functional theory methods, two stable hybrid carbon nanostructures coming from two different types of absorption between SWCNT and graphene were obtained. Based on calculations of electron density distribution and binding energy, the first structure (PNR-1) is revealed to be more thermodynamically favorable, compared with the second one (PNR-2). Electronic band structures analyses suggest that both PNR-1 and PNR-2 are narrow-band-gap semiconducting with a direct band gap, which indicates promising applications for photocatalyst.