Tuning structural and electronic properties of α-Te tubular nanostructures by uniaxial strain*

Tellurene, a new member of two-dimensional family materials, shows outstanding photoelectric characteristics. Here, a first-principles calculation is employed to explore the effect of uniaxial strains on the electronic properties for α-Te tubular nanostructures with various tube sizes. Under compressive and tensile strains of 10%, the atomic structures of α-Te tubular nanostructures have not been destroyed, demonstrating they have good flexibility. Interestingly, we found armchair (5,5) α-Te tubular nanostructures experience an intriguing semiconductor–metal transition at a certain strain, while other α-Te tubular nanostructures are semiconductor with modulable band gap. The electronic properties of α-Te tubular nanostructures under strain modulation can help to understand the properties of new nanomaterials comprehensively, paving the way for future optoelectronic applications.