First-principles insights on the electronic and optical properties of ZnO@CNT core@shell nanostructure.

In recent years, various kinds of ZnO-based core@shell nanomaterials have been paid much attention due to their widespread applications in the fields of physics, chemistry and energy conversion. In this work, the electronic and optical properties of a new type of ZnO-based one-dimensional core@shell nanostructure, which is composed of inner ZnO nanowire and outer carbon nanotube (CNT), is calculated based on the first-principles density functional theory (DFT). Calculation results suggest that the ZnO nanowire encapsulated in (9, 9)-CNT is the most stable structure from the view of formation energy.