Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO

概要

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The electronic and electrical properties of ZnO semiconductor single wall nanotube have been investigated using a periodic supercell approach within density functional theory combined with tight-binding quantum chemistry method. Armchair (10, 10) and zigzag (10, 0) nanotubes are considered. The band gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are calculated by means of two methods. It is predicted that band gaps of nanotube ZnO are larger than that of bulk phase ZnO, and are not significantly influenced by the diameter and charity. From the electrical conductivity calculation, the non-defect bulk and nanotube ZnO are calculated to be insulators, while the insulator properties shift to semiconductor when oxygen vacancies are introduced in these structures.
2007-09-27