Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides

  title={Three-band tight-binding model for monolayers of group-VIB transition metal dichalcogenides},
  author={Gui-Bin Liu and Wen-Yu Shan and Yugui Yao and W. Yao and Di Xiao},
  journal={Physical Review B},
We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se, Te). As the conduction- and valence-band edges are predominantly contributed by the dz2 , dxy, and dx2 y2 orbitals of M atoms, the TB model is constructed using these three orbitals based on the symmetries of the monolayers. Parameters of the TB model are fitted from the first-principles energy bands for all MX2 monolayers… Expand
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