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

• We perform first-principles DFT calculations to investigate the properties of Ag-2N heavy codoped graphene-like ZnO nanosheet.
• The complex (AgZn-2NO) defect could be formed in Ag-2N heavy codoped Gr-ZnO.
• The complex (AgZn-2NO) defect is stable in Ag-2N heavy codoped Gr-ZnO.
• It is likely to yield better p-type conductivity in Ag-2N heavy codoped Gr-ZnO.

In this article, two different Ag-2N heavy codoped of graphene-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 (AgZn) exhibit a strong attractive interaction with a nitrogen acceptor located at the nearest-neighbor oxygen site, forming 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.