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

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.

Inorganic SnIP-type double helices: promising candidates for high-efficiency photovoltaic cells

“…21 In addition, strained SnIP can achieve highly tunable polarization after absorbing water molecules. 22 Besides, SnIP nanorods can be easily exfoliated due to the weak vdW interactions, and isolated one-dimensional (1D) double-helix strands have been obtained in SnIP@C 3 N 4 (F,Cl) heterostructure systems or in carbon nanotubes. 23 With the unique structure and properties, quasi-1D semiconductor SnIP has shown great promise for next-generation applications like flexible devices and mechanical sensors.…”