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

Abstract

Stimulated by the experimental synthesis of BN and AlN nanotubes, there has beenconsiderable interest in nanotubes by noncarbon elements. Our density functionalcalculations show that the graphitic planar structure of ZnO is relatively stableand experimentally accessible. The single-walled nanotubes of ZnO have smallstrain energies, less than BN tubes of the same size. Hence, under certainexperimental conditions, single-walled ZnO nanotubes might be fabricated. Thecalculated bandgaps of single-walled ZnO nanotubes are relatively uniform(∼2 eV) and almost independent of structures, which are located within a range inaccessible toBN, AlN, or GaN nanotubes.