The stability and electronic structure of single-walled ZnO nanotubes by density functional theory

Stimulated by the experimental synthesis of BN and AlN nanotubes, there has been considerable interest in nanotubes by noncarbon elements. Our density functional calculations show that the graphitic planar structure of ZnO is relatively stable and experimentally accessible. The single-walled nanotubes of ZnO have small strain energies, less than BN tubes of the same size. Hence, under certain experimental conditions, single-walled ZnO nanotubes might be fabricated. The calculated bandgaps of single-walled ZnO nanotubes are relatively uniform (similar to 2 eV) and almost independent of structures, which are located within a range inaccessible to BN, AlN, or GaN nanotubes.