Tellurene-a monolayer of tellurium from first-principles prediction

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.