Two ultra-stable novel allotropes of Tellurium few-layers

Abstract

At least four two- or quasi-one- dimensional allotropes and a mixture of them were theoretically predicted or experimentally observed for low-dimensional Te, namely the α, \b{eta}, γ, δ and chiral-α+δ phases. Among them the γ and α phases were found the most stable phases for monolayer and thicker layers, respectively. Here, we found two novel low-dimensional phases, namely the ε and ζ phases. The ζ phase is over 29 meV/Te more stable than and the ε phase shows comparable stability with the most stable monolayer γ phase. The energetic difference between the ζ and α phases reduces with respect to the increased layer thickness and vanishes at the four-layer (12-sublayer) thickness, while this thickness increases under change doping. Both ε and ζ phases are metallic chains and layers, respectively. The ζ phase, with very strong interlayer coupling, shows quantum well states in its layer-dependent bandstructures. These results provide significantly insight into the understanding of polytypism in Te few-layers and may boost tremendous studies on properties of various few-layer phases.

3 figures with 9 SI figures and 3 SI tables