Monolayer tellurenyne assembled with helical telluryne: structure and transport properties

Abstract

Two-dimensional (2D) crystals are candidate materials for electronics and spintronics, but their deficient carrier mobility, inappreciable spin–orbit coupling effect, and environmental instability have such limited applications. Herein, using density functional theory methods, we propose a novel 2D monolayer material, named tellurenyne, built with an atomic tellurium chain (named telluryne) via a noncovalent bond. The comparable electrostatic and van der Waals contributions to interchain binding enable tellurenyne to exhibit remarkable stabilities and transport properties. The carrier mobility of tellurenyne is even higher than phosphorene, with the largest anisotropy among all known systems. Importantly, by changing the phase orders of one-dimensional telluryne, one can switch the preferred carrier type and rotate the dominant direction of carrier transport by 90°. Additionally, tellurenyne is found to exhibit Rashba spin splitting with the coupling parameter of 2.13 eV Å, belonging to the giant Rashba systems. Therefore, this novel 2D material, tellurenyne, is promising for applications in electronics and spintronics.