Structural and electronic properties of ZnS/ZnO heteronanotubes

We perform first-principles calculations to study the structural, energetic, and electronic properties of axial and core–shell ZnS/ZnO heteronanotubes. The results show that axial heteronanotubes have smooth and defect-free interfaces. The charge redistribution near the interfaces gives rise to a built-in electric field. The band scheme diagram of axial armchair heteronanotube displays the characteristic of type-Ι band alignment, while that of the ZnO@ZnS core–shell heteronanotube has a type-II band alignment. These heteronanotubes may have practical applications as UV optically active materials.

► We model the structural and electronic properties of axial and core–shell ZnS/ZnO heteronanotubes. ► Axial heteronanotubes have smooth and defect-free interfaces. ► Charge redistribution near the interfaces gives rise to a built-in electric field. ► Axial (5,5) heteronanotube has a type-Ι band alignment while the core–shell one has a type-ΙI band alignment. ► They are possible candidates as UV optically active materials.