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

Physical Chemistry Chemical Physics : PCCP
Saeed MasoumiFaramarz Hossein-Babaei

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.

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Sep 26, 2012·Physical Review Letters·Lei LiuD Z Shen
Nov 29, 2014·Scientific Reports·Junqiang LiXiaolong Du
Jan 27, 2015·Physical Chemistry Chemical Physics : PCCP·M N AminiB Partoens
Aug 15, 2015·The Journal of Physical Chemistry Letters·Tor S Bjørheim, Eugene Kotomin
Jun 3, 2016·Physical Chemistry Chemical Physics : PCCP·Pietro CamardaMarco Cannas
Jul 13, 2016·Scientific Reports·Faramarz Hossein-Babaei, Navid Alaei-Sheini
May 27, 2011·Science and Technology of Advanced Materials·Fumiyasu ObaIsao Tanaka
Apr 4, 2017·Physical Chemistry Chemical Physics : PCCP·Yuchen Ding, Prashant Nagpal
Oct 28, 2017·Physical Chemistry Chemical Physics : PCCP·S BenedettiA Calzolari
Jan 13, 2018·Physical Chemistry Chemical Physics : PCCP·Temesgen D DesissaTruls Norby
Feb 20, 2018·Physical Chemistry Chemical Physics : PCCP·A Ramirez-CanonD Mattia

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Citations

May 24, 2020·Journal of Molecular Modeling·Bouzid GassoumiRafik Ben Chaabane
Sep 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andrzej PtokAnna Ciechan
Dec 31, 2019·Journal of Colloid and Interface Science·Priyanka PanchalS P Nehra

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Software Mentioned

GGA
Quantum Espresso
DFT

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