Abstract
Based on first-principles theoretical calculations, we investigate the electronic structure of various defects in P-doped ZnO. We find that a P O impurity occupying an O site is a deep acceptor while a P Zn atom at a Zn site is the dominant donor, causing a compensation of acceptors. Under O-rich growth conditions, Zn vacancies (VZn) are the main source of p-type conduction. Since VZn is mobile and strongly interacts with abundant PO and PZn defects, resulting complexes, such as PZn-2VZn and PO-V Zn, which behave as acceptors, are likely to be formed under non-equilibrium growth conditions, and are responsible for the p-type conduction. We also investigate the effect of the strong Coulomb repulsion for the Zn d electrons on the electronic properties of various defects.
Original language | English |
---|---|
Pages (from-to) | 602-607 |
Number of pages | 6 |
Journal | Journal of the Korean Physical Society |
Volume | 50 |
Issue number | 3 |
DOIs | |
State | Published - Mar 2007 |
Keywords
- Electronic structure
- P-type doping
- ZnO