Ferroelectric nematic phase in the system of perfectly aligned cyllindrically symmetric rods

TL;DR

This paper uses Density Functional Theory to show that molecules with cylindrical symmetry and aligned dipoles can self-assemble into a stable ferroelectric nematic phase, advancing understanding of molecular features needed for such structures.

Contribution

It demonstrates that specific molecular shape and dipole arrangements are crucial for stabilizing ferroelectric nematic phases, providing new design criteria.

Findings

Cylindrical symmetry and strong parallel dipoles promote ferroelectric nematic stability.

The ferroelectric nematic phase can be more stable than uniaxial nematic.

Criteria for optimal dipole distribution along molecules are established.

Abstract

The recent experimental discovery of ferroelectric and splay nematic phases has sparked interest in comprehending the crucial molecular features necessary to stabilize these innovative structures. This study advances the ongoing discourse by investigating the significance of both molecular elongation and the distribution of molecular dipoles along the main molecular axis. Using Density Functional Theory, we have established that a molecular shape characterized by cylindrical symmetry and the presence of strong parallel dipoles along the symmetry axis can lead to the self-assembly of a ferroelectric nematic, which is more stable than the conventional uniaxial nematic phase. Additionally, we provide criteria for achieving an optimal dipole distribution along the molecular axis.