Giant In-Plane Flexoelectricity and Radial Polarization in Janus IV–VI Monolayers and Nanotubes

Nanotubes have established a new paradigm in nanoscience because of their atomically thin geometries and intriguing properties. However, because of their typical metastability compared to their 2D and 3D counterparts, it is still fundamentally challenging to synthesize nanotubes with controlled size. New strategies have been suggested for synthesizing nanotubes with a controlled geometry. One of these is considering Janus 2D layers, which can self-roll to form a nanotube. Herein, we study 412 nanotubes (along the armchair and zigzag directions) based on 36 Janus IV-VI compounds using density functional theory (DFT) calculations. By investigating the energy-radius relationship using structural models and Bayesian predictions, the most stable nanotubes show negative strain energies and radii below 20 Å, where curvature effects can play a significant role. The band structures show that the selected nanotubes exhibit sizable band gaps and size-dependent electronic properties. More strikingly, the flexoelectricity along the in-plane directions and radial directions in these nanotubes is significantly larger than that in other nanotubes and their 2D counterparts. This work opens up an avenue of structure-property relationships of Janus IV-VI nanotubes and demonstrates giant flexoelectricity in these nanotubes for future electronic and energy applications.