Origin of<i>p</i>-type doping difficulty in ZnO: The impurity perspective
Chul‐Hong ParkNational Renewable Energy Laboratory, Golden, Colorado 80401Shengbai ZhangNational Renewable Energy Laboratory, Golden, Colorado 80401Su‐Huai WeiNational Renewable Energy Laboratory, Golden, Colorado 80401
2002en
ABI
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.
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