Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1594572 | Solid State Communications | 2008 | 4 Pages |
Abstract
We investigated the hydrogen passivation to zinc oxide (ZnO) nanowires. The relaxations of the nanowires are different. We found the zinc ions with dangling bonds are more likely to hybridize than the oxygen ions. When all of the surface oxygen atoms are passivated, the surface zinc ions relax towards the neighboring surface zinc and try to hybridize each other. This behavior introduces new bands into the gap which change the electronic properties. On the other hand, band gap is increased when hydrogen atoms passivate zinc ions. The wire with all the surface ions passivated by hydrogen is energetically the most stable one.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Wei Fan, A.L. Rosa, Th. Frauenheim, R.Q. Zhang,