First-principle study on Ag-2N heavy codoped of p-type graphene-like ZnO nanosheet. (February 2015)

• Record Type: Journal Article
• Authors: Zhang, W.X.; Li, T.; He, C.; Wu, X.L.; Duan, L.; Li, H.; Xu, L.; Gong, S.B.
• Is Part Of: Solid state communications. Volume 204(2015)
• Page Start: 47
• Page End: 50
• Publication Date: 2015-02
• Subjects: ZnO nanosheet -- p-type conductivity -- First-principles; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2014.12.014
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: 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. Highlights: 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.