Phonons in twisted transition-metal dichalcogenide bilayers: Ultrasoft phasons and a transition from a superlubric to a 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 ≲ 1 cm$^{-1}$, comparable to acoustic modes) for any non-zero twist, corresponding to an effective translation of the moir’e lattice by relative displacement of the constituent layers in a non-trivial way. Unlike the acoustic modes, the velocity of the phason modes are quite sensitive to twist angle. Also, new high-frequency SMs appear, identical to those in stable bilayer TMD θ = 0° /60°), due to the overwhelming growth of stable stacking regions in relaxed twisted structures. Our study reveals the possibility of an intriguing θ dependent superlubric to pinning behavior and of the existence of ultra-soft modes in all two-dimensional (2D) materials.

Publication
Physical Review Research 2, 013335 (2020).
Date
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