Two ultra-stable novel allotropes of tellurium few-layers

Changlin Yan, Cong Wang, Linwei Zhou, Pengjie Guo, Kai Liu, Zhong Yi Lu, Zhihai Cheng, Yang Chai, Anlian Pan, Wei Ji

Research output: Journal article publicationJournal articleAcademic researchpeer-review

1 Citation (Scopus)

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, β, γ, δ, and chiral-α + δ phases. Among them the γ and α phases were found to be 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 the most stable monolayer γ phase, 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.

Original languageEnglish
Article number097103
JournalChinese Physics B
Volume29
Issue number9
DOIs
Publication statusPublished - Aug 2020

Keywords

  • density functional theory
  • Te
  • two-dimensional materials

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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