TY - JOUR
T1 - Two ultra-stable novel allotropes of tellurium few-layers
AU - Yan, Changlin
AU - Wang, Cong
AU - Zhou, Linwei
AU - Guo, Pengjie
AU - Liu, Kai
AU - Lu, Zhong Yi
AU - Cheng, Zhihai
AU - Chai, Yang
AU - Pan, Anlian
AU - Ji, Wei
N1 - Publisher Copyright:
© 2020 Chinese Physical Society and IOP Publishing Ltd.
PY - 2020/8
Y1 - 2020/8
N2 - 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.
AB - 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.
KW - density functional theory
KW - Te
KW - two-dimensional materials
UR - http://www.scopus.com/inward/record.url?scp=85092102870&partnerID=8YFLogxK
U2 - 10.1088/1674-1056/aba606
DO - 10.1088/1674-1056/aba606
M3 - Journal article
AN - SCOPUS:85092102870
SN - 1674-1056
VL - 29
JO - Chinese Physics B
JF - Chinese Physics B
IS - 9
M1 - 097103
ER -