The delocalized nature of holes in (Ga, N) cluster-doped ZnO

J Phys Condens Matter. 2012 Oct 17;24(41):415503. doi: 10.1088/0953-8984/24/41/415503.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.