Tunable Electronic Properties of Few-Layer Tellurene under In-Plane and Out-of-Plane Uniaxial Strain

Strain engineering is a promising and fascinating approach to tailoring the electrical and optical properties of 2D materials, which is of great importance for fabricating excellent nano-devices. Although previous theoretical works have proved that the monolayer tellurene has desirable mechanical properties with the capability of withstanding large deformation and the tunable band gap and mobility conductance induced by in-plane strain, the effects of in-plane and out-of-plane strains on the properties of few-layer tellurene in different phases should be explored deeply. In this paper, calculations based on first-principles density functional theory were performed to predict the variation in crystal structures and electronic properties of few-layer tellurene, including the α and β phases. The analyses of mechanical properties show that few-layer α-Te can be more easily deformed in the armchair direction than β-Te owing to its lower Young’s modulus and Poisson’s ratio. The α-Te can be converted to β-Te by in-plane compressive strain. The variations in band structures indicate that the uniaxial strain can tune the band structures and even induce the semiconductor-to-metal transition in both few-layer α-Te and β-Te. Moreover, the compressive strain in the zigzag direction is the most feasible scheme due to the lower transition strain. In addition, few-layer β-Te is more easily converted to metal especially for the thicker flakes considering its smaller band gap. Hence, the strain-induced tunable electronic properties and semiconductor-to-metal transition of tellurene provide a theoretical foundation for fabricating metal–semiconductor junctions and corresponding nano-devices.