title: The delocalized nature of holes in (Ga, N) cluster-doped ZnO.
abstract: A spin-polarized density-functional theory study is presented here, revealing that a single hole state created by (Ga, N) cluster doping in ZnO contains the contributions from all of the N atoms in the cluster. This is in contrast to the situation where N atoms alone are doped into ZnO, and have a highly localized hole state centered around the dopant N atoms. Hence, this study shows that an enhanced delocalized hole state can be obtained if an appropriate electronic environment is provided.
authors.affiliation: Department of Physics, University of Texas at Arlington, Arlington, TX 76019, USA. huda@uta.edu
authors.forename: Muhammad N
authors.initials: MN
authors.lastname: Huda
authors.forename: Yanfa
authors.initials: Y
authors.lastname: Yan
authors.forename: Mowafak M
authors.initials: MM
authors.lastname: Al-Jassim