Origin ofp-type doping difficulty in ZnO: The impurity perspective
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- 5 August 2002
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 66 (7) , 073202
- https://doi.org/10.1103/physrevb.66.073202
Abstract
We investigate the p-type doping difficulty in ZnO by first-principles total-energy calculations. The dopants being considered are group-I elements Li, Na, and K and group-V elements N, P, and As. We find that substitutional group-I elements are shallow acceptors, while substitutional group-V elements such as P and As are deep acceptors. The AX centers that convert acceptors into deep donors are found to be unstable except for P and As. Without compensation by intrinsic defects, the most likely cause for doping difficulty is the formation of interstitials for group-I elements and antisites for group-V elements. Among all the dopants studied here, N is a relatively better candidate for p-type ZnO.Keywords
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