Issue 21, 2018

Electronic properties of Ag-doped ZnO: DFT hybrid functional study

Abstract

Studying the possibility of a p-type conduction mechanism in the Ag-doped ZnO can clarify persisting ambiguities in the related materials and devices. Here, utilizing the first principles study by hybrid functional calculations, we conclude that the potential acceptor defects AgZn and VZn are rare in the low Fermi level conditions required for p-type conduction and, hence, can hardly contribute to the hole generation in ZnO regardless of the assumed O-rich condition. Our results also reveal the exothermicity of the reaction between VO and AgZn to form the complex defect VO–2AgZn which is shown to be a less effective donor than VO. The conversion of the VO to a less electronically effective complex defect is proposed as the mechanism responsible for the conductivity instabilities in the silver doped zinc oxide.

Graphical abstract: Electronic properties of Ag-doped ZnO: DFT hybrid functional study

Article information

Article type
Paper
Submitted
10 Mar 2018
Accepted
08 May 2018
First published
08 May 2018

Phys. Chem. Chem. Phys., 2018,20, 14688-14693

Electronic properties of Ag-doped ZnO: DFT hybrid functional study

S. Masoumi, E. Nadimi and F. Hossein-Babaei, Phys. Chem. Chem. Phys., 2018, 20, 14688 DOI: 10.1039/C8CP01578C

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