# Interfacial phenomena in nanocapacitors with multifunctional oxides

## TL;DR

This study uses ab initio methods to analyze how interfacial chemistry and bonding at Pt/PZT interfaces influence the electrical and ferroelectric properties of nanocapacitors, revealing the importance of termination layers.

## Contribution

It provides new insights into how interfacial termination layers affect screening and polarization switching in PZT-based nanocapacitors, guiding improved device design.

## Key findings

- PbO-terminated interfaces exhibit negligible depolarizing fields and high polarization.
- TiZrO2-terminated interfaces show stronger bonds, reduced polarization, and higher switching barriers.
- Interfacial chemistry critically influences capacitor performance.

## Abstract

The analysis of the structure, chemical stability, electronic and ferroelectric properties of the interfaces between Pt(001) and PbZrTiO$_3$(001) (PZT) have been performed with $ab$ $initio$ methods. We show that the chemical environment plays a critical role in determining the interfacial reconstruction and charge redistribution at the metal/oxide interfaces. We demonstrate that the difference in interfacial bonds formed at the Pt/PZT interfaces with (TiZr)O$_2$ - and PbO- termination of PZT essentially defines the effectiveness of the screening, and ease of polarisation switching in PZT-based capacitors. The imperfect screening in Pt/PZT/Pt capacitors is caused by strong interfacial bonds formed at the interface with (TiZr)O$_2$-terminated film, which is accompanied by the suppressed polarisation of PZT film. In contrast, the capacitors with PbO-terminated PZT show a negligible depolarising field and high polarisation, which is the consequence of weak bonds formed at this type of interfaces. The latter also causes a higher switching barrier than that in the former system.