Phonons in Twisted Transition Metal Dichalcogenide Bilayers ("Twistnonics"): Ultra-soft Phasons, and a transition from Superlubric to Pinned Phase

Abstract

The tunability of the interlayer coupling by twisting one layer with respect to another layer of two-dimensional materials provides a unique way to manipulate the phonons and related properties. We refer to this engineering of phononic properties as "Twistnonics". We study the effects of twisting on low-frequency shear (SM) and layer breathing (LBM) modes in transition metal dichalcogenide (TMD) bilayer using atomistic classical simulations. We show that these low-frequency modes are extremely sensitive to twist and can be used to infer the twist angle. We find unique "ultra-soft" phason modes (frequency $\lesssim 1\mathrm{c}{\mathrm{m}}^{-1}$, comparable to acoustic modes) for any non-zero twist, corresponding to an \textit{effective} translation of the moir{é} lattice by relative displacement of the constituent layers in a non-trivial way. Unlike the acoustic modes, the velocity of the phason modes is quite sensitive to twist angle. As twist angle decreases, ($\theta \lesssim 3^{\circ },\gtrsim 57^{\circ }$) the ultra-soft modes represent the acoustic modes of the "emergent" soft moir{é} scale lattice. Also, new high-frequency SMs appear, identical to those in stable bilayer TMD ($\theta =0°/60°$), due to the overwhelming growth of stable stacking regions in relaxed twisted structures. Furthermore, we find remarkably different structural relaxation as $\theta \to 0^{\circ }$, $\to 60^{\circ }$ due to sub-lattice symmetry breaking. Our study reveals the possibility of an intriguing $\theta$ dependent superlubric to pinning behavior and of the existence of ultra-soft modes in \textit{all} two-dimensional (2D) materials.

Version 3 (12 pages)