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

We study the ferroelectricity in a one-dimensional (1D) 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.

Automated summary

In this study, ferroelectricity in a one-dimensional system of double helix SnIP with absorbing water molecules was investigated. The orientation of polarized water molecules in the R2 region of SnIP and the displacement of I atom due to interaction with absorbed water molecules were identified as critical factors for electrical polarization. A plausible scenario for polarization flipping was proposed, involving the rolling-up of water molecules while maintaining their electrical dipole magnitude and changing their direction, along with the reverse displacement of I atoms. The introduction of strain was found to greatly enhance polarization, with up to 26.5% improvement under tensile strain and only 4% degradation under compressive strain. Additionally, strain was found to be correlated with the direct band gap.