Ferroelectricity induced by the absorption of water molecules on double helix SnIP

TL;DR

This study demonstrates water molecule absorption induces ferroelectricity in a double helix SnIP system, with polarization tunable via strain and linked to atomic displacements and water orientation.

Contribution

It reveals the mechanism of water-induced ferroelectricity in SnIP and how strain can modulate polarization and electronic properties.

Findings

Water molecules induce ferroelectricity in SnIP.

Strain enhances polarization by up to 26.5%.

Polarization can be reversed via water orientation and atomic displacement.

Abstract

We study the ferroelectricity in a one-dimensional system composed of a double helix SnIP with absorbing water molecules. Our ab initio calculations reveal two factors that are critical to the electrical polarization. The first one is the orientation of polarized water molecules staying in the R2 region of SnIP. The second one is the displacement of I atom which roots from subtle interaction with absorbed water molecules. A reasonable scenario of polarization flipping is proposed in this study. In the scenario, the water molecule is rolling-up with keeping the magnitude of its electrical dipole and changing its direction, meanwhile, the displacement of I atoms is also reversed. Highly tunable polarization can be achieved by applying strain, with 26.5% of polarization enhancement by applying tensile strain, with only 4% degradation is observed with 4% compressive strain. Finally, the direct band gap is also found to be correlated with strain.