Atomistic engineering in the control of the electronic properties of CdSe nanotubes

The electronic band structure of inorganic nanotubes (INTs) formed both from percolating hexagonal-and square-net motifs are obtained by density-functional-based methods for a key technological material, CdSe. An energetic crossover from hexagonal- to square-net-based structures is observed at low INT radius indicative of a potential synthetic pathway. Molecular-dynamics simulations, using an existing potential, demonstrate the isolated INTs to be thermally stable. Electronic structure calculations indicate remarkable differences between INTs of different morphology. The results demonstrate that the electronic properties of CdSe nanotubes may be effectively engineered.