Issue 45, 2016

First-principle study of CO adsorption influence on the properties of ferroelectric tunnel junctions

Abstract

Based on first principles calculations, we systematically investigated the structural, electronic and ferroelectric properties of Pt–BaTiO3–Pt ferroelectric tunnel junctions (FTJs) with CO adsorbed on the surface of the top electrode. Changes of electrode/barrier thickness and different adsorption sites were considered. We found that although the CO molecule is not directly adsorbed on the surface of the ferroelectric thin film (FTF), the local properties of the BaTiO3 FTFs were still significantly changed by CO adsorptions, e.g. the change of polarization bistability. Furthermore, by simulating isolated geometry, we found that the orientation of polarization induced by CO adsorptions exhibited sensitive dependence on the thickness of the adsorbed electrode. The adsorption energy was found to change with the change of both the thickness of the electrodes and the polarization orientation in the barrier, which provides a modifiable effect by virtue of the surface ambient chemicals controlling the bulk ferroelectric properties. An electronic structure analysis reveals that the work function of the adsorbed electrode is altered by the adsorption, and the effect can be reversed as the electrode thickness changes. Our findings should provide a new method to tailor the magnitude and bistability of polarization in ferroelectric thin films (FTF) as well as the top electrode surface reactivity in FTJs, which has a significant prospect of application in FTJ-based nanoscale multifunctional devices.

Graphical abstract: First-principle study of CO adsorption influence on the properties of ferroelectric tunnel junctions

Article information

Article type
Paper
Submitted
23 Aug 2016
Accepted
18 Oct 2016
First published
18 Oct 2016

Phys. Chem. Chem. Phys., 2016,18, 31115-31124

First-principle study of CO adsorption influence on the properties of ferroelectric tunnel junctions

H. F. Li, W. J. Chen and Y. Zheng, Phys. Chem. Chem. Phys., 2016, 18, 31115 DOI: 10.1039/C6CP05808F

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