Intrinsic characteristic radius drives phonon anomalies in Janus transition metal dichalcogenide nanotubes

Abstract

Transition metal dichalcogenides and their derivatives offer a versatile platform for exploring novel structural and functional properties in low-dimensional materials. In particular, Janus monolayers possess an intrinsic out-of-plane asymmetry that induces a built-in bending radius, which can strongly influence their physical behavior. In this work, we investigate the tubular structures formed by rolling Janus monolayers into the Janus nanotube with an extrinsic radius. Using a combination of atomistic simulations and continuum mechanics, we identify that the total energy of the Janus nanotube is minimized when the tube radius equals to the intrinsic bending radius of the Janus monolayer. An analytical expression for this characteristic radius is derived, providing a theoretical basis for understanding the stability of Janus nanotubes. Furthermore, we find that the optical phonon modes in these Janus nanotubes exhibit an anomalous dependence on the tube radius; i.e., their frequencies reach a maximum value near the characteristic radius, in contrast to the monotonic increase of optical phonon frequencies with radius in conventional nanotubes. The phonon anomaly is due to the soft phonon mode effect induced by the deviation from the most stable tubular configuration with the characteristic radius. These results uncover a unique coupling between intrinsic and extrinsic curvature in Janus systems and open new pathways for tuning vibrational and other properties in curved low-dimensional materials.