Multivalency-Driven Formation of Te-Based Monolayer Materials: A Combined First-Principles and Experimental study

Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practical importance. Using the particle-swarm optimization method in combination with first-principles density functional theory calculations, here we predict a new category of 2D monolayers named tellurene, composed of the metalloid element Te, with stable $1\mathrm{T}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$-like ($\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Te}$), and metastable tetragonal ($\ensuremath{\beta}\text{\ensuremath{-}}\mathrm{Te}$) and $2\mathrm{H}\text{\ensuremath{-}}\mathrm{Mo}{\mathrm{S}}_{2}$-like…

• UD
  U.S. Department of Energy

  Award: DE-FG02-04ER46148
• NR
  National Research Foundation
• NN
  National Natural Science Foundation of China

  Awards: 2012CB921300, 11634011, 2014CB921103, 11274280, 11504332, 61434002
• NR
  National Research Foundation of Korea

  Awards: 2015M3D1A1070639, 2015R1A2A2A01003248
• EA
  Engineering and Physical Sciences Research Council

  Awards: EP/K021192/1, EP/K021192/1
• NK
  National Key Research and Development Program of China

  Awards: 2014CB921103, 11504332, 2012CB921300
• BE
  Basic Energy Sciences