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arXiv · 1605.03253

Tellurene-a monolayer of tellurium from first-principles prediction

Z. Zhu·C. Cai·C. Niu·C. Wang·Q. Sun·X. Han·Z. Guo·Y. Jia
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Abstract

A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membered rings arranged alternately in a 2D lattice. The phonon spectra calculations, combined with ab initio molecular dynamics (MD) simulations, demonstrate that tellurene is kinetically very stable. The tellurene shows a desirable direct band gap of 1.04 eV and its band structure can be effectively tuned by strain. The effective mass calculations imply that tellurene should also exhibit a relatively high carrier mobility, e.g. compared with MoS2. The significant direct band gap and the high carrier mobility imply that tellurene is a very promising candidate for a new generation of nanoelectronic devices.

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Z. Zhu, C. Cai, C. Niu, C. Wang, Q. Sun, X. Han, Z. Guo, Y. Jia. 2016-05-11. Tellurene-a monolayer of tellurium from first-principles prediction. https://arxiv.org/abs/1605.03253

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