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.

arXiv comment3 figures with 9 SI figures and 3 SI tables

References in corpus (24)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
• Black phosphorus field-effect transistors
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Quantum Spin Hall Effect in Graphene
• Phosphorene: A New 2D Material with High Carrier Mobility
• Van der Waals Density Functional for General Geometries
• Van der Waals density functionals applied to solids
• High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus
• Ultrafast graphene photodetector
• A Higher-Accuracy van der Waals Density Functional
• Quantum Spin Hall Effect in Silicene
• Experimental Realization of Two-Dimensional Boron Sheets
• Epitaxial Growth of Two-Dimensional Stanene
• Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
• Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
• Superior mechanical flexibility of phosphorene and few-layer black phosphorus
• Observation of tunable bandgap and anisotropic Dirac semimetal state in black phosphorus
• Field-effect transistors made from solution-grown two-dimensional tellurene
• Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties
• One-dimensional Topological Edge States of Bismuth Bilayers
• 1D van der Waals Material Tellurium: Raman Spectroscopy under Strain and Magneto-transport
• Epitaxial Growth and Band Structure of Te Film on Graphene
• Polytypism and Unexpected Strong Interlayer Coupling of two-Dimensional Layered ReS2