Moire-pattern-tuned interlayer friction of two-dimensional α- and β-tellurene via first-principles calculations and experimental validation

Tellurene, as an emerging class of two-dimensional (2D) materials, exhibit distinctive physicochemical properties derived from their varied structural morphologies, particularly in van der Waals (vdW) heterostructures formed between their allotropes, demonstrating substantial potential for superlubricity applications. This study employs a synergistic approach that combines theoretical calculations with experimental investigations to investigate the tribological performance of two tellurene allotropes (alpha- and (3-Te) and their allotropic homojunctions (alpha-Te/(3-Te). The frictional forces of the tellurene systems under varying twist angles were predicted by applying potential energy surfaces (PESs) to the Prandtl-Tomlinson (PT) model. These findings indicate that a reduction in energy barriers leads to decreased frictional forces, thereby enhancing the system's superlubricity. Notably, the frictional response is influenced not only by the interlayer sliding barriers but also by the shape and periodicity of the potential energy landscapes. Furthermore, leveraging the concept of the lubricating figure of merit, this study provides an in-depth analysis of the intrinsic frictional characteristics within a tellurene system. Experimentally, few-layer alpha- and (3-Te Te tellurene were successfully synthesized, and their interlayer frictional properties were measured, showing high congruence with theoretical predictions. The outcomes reveal the exceptional interlayer frictional performance of tellurene under controlled twist angles, with the (3-Te Te phase exhibiting superior lubricity over alpha-Te and the formation of an allotropic homojunction (alpha-Te/(3-Te) (3- Te) further enhancing the interlayer superlubricity. These results not only deepen our understanding of the tribological performance of tellurene but also offer a new perspective on the frictional behavior of 2D materials.