First-principle study on Ag-2N heavy codoped of p-type graphene-like ZnO nanosheet

In this article, two different Ag-2N heavy codoped of graphenc-like ZnO nanosheets have been investigated based on first-principles density-functional theory. The geometric optimization, Density of States (DOS) and Band structure (BS) for all models are calculated, respectively. The results indicate that Ag substituted on the cation site (Ag-zn) exhibit a strong attractive interaction with a nitrogen acceptor located at the nearest-neighbor oxygen site. Mrming passive Ag-N complex. This study can be a theoretical guidance to improve the electrical conductivity of p-type graphene-like ZnO nanosheet by heavy codoping. (C) 2014 Elsevier Ltd. All rights reserved.