Abstract
Zinc oxide (ZnO) is a wide-band-gap semiconductor with potential optical, electronic, and mechanical applications. First-principles investigations [C. G. Van de Walle, Phys. Rev. Lett. 85, 1012 (2000)] predicted that hydrogen impurities act as shallow donors in ZnO. IR spectroscopy [M. D. McCluskey et al., Appl. Phys. Lett. 81, 3807 (2002)] showed that a local vibrational mode at , at liquid-helium temperatures, corresponded to an type bond. The microscopic structure of this hydrogen complex, however, was not determined. In this Brief Report, the structure and stability of complexes are discussed. The second excited state of the stretch mode was found at , allowing us to compare the experimental results with the harmonic calculations of Van de Walle. Results from high-pressure and polarized IR spectroscopy strongly suggest that hydrogen occupies an antibonding location with an bond oriented at an angle of 111° to the axis. By correlating the IR absorbance strength with free-electron concentration, it was established that the complexes are shallow donors. However, the donors are unstable, decaying significantly after several weeks at room temperature. The kinetics of the dissociation follow a bimolecular decay model, consistent with the formation of molecules.
- Received 7 July 2005
DOI:https://doi.org/10.1103/PhysRevB.72.113201
©2005 American Physical Society