Control of Valence States in ZnO by CoDoping Method

Abstract

AbstractWe have investigated the electronic structures of p- or n-type doped ZnO based on ab initio electronic band structure calculations in order to control valence states in ZnO for the fabrication of low-resistivity p-type ZnO. We find unipolarity in ZnO; p-type doping using Li or N increases the Madelung energy while n-type doping using Al, Ga, In or F species decreases the Madelung energy. We have proposed materials design: codoping using N acceptors and reactive codopants, Al or Ga, enhances electric properties in p-type codoped ZnO. It has been already verified by experiments using the N acceptors and Ga reactive donor codopants. We find a very weak repulsive interaction between Li acceptors and the delocalization of the Li-impurity states for Lidoped ZnO, in contrast with the case of N-doped ZnO. On the other hand, we find the compensation mechanism by the formation of 0 vacancy in the vicinity of the Li-acceptor sites. We propose a group VII element, F species, as a promising candidate for use of the reactive codopant as for Li-doped ZnO in order to realize low-resistivity p-type ZnO.