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

We present a three-band tight-binding (TB) model for describing the low-energy physics in monolayers of group-VIB transition metal dichalcogenides $M{X}_{2}$ ($M=\text{Mo}$, W; $X=\text{S}$, Se, Te). As the conduction- and valence-band edges are predominantly contributed by the ${d}_{{z}^{2}}$, ${d}_{xy}$, and ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ 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 $M{X}_{2}$ monolayers. The TB model involving only the nearest-neighbor $M$-$M$ hoppings is sufficient to capture the band-edge properties in the…

• UD
  U.S. Department of Energy
• CF
  Croucher Foundation
• NN
  National Natural Science Foundation of China

  Awards: 11174337, 11225418
• BI
  Beijing Institute of Technology
• NK
  National Key Research and Development Program of China

  Awards: 2013CB934500, 2011CBA00100
• SR
  Specialized Research Fund for the Doctoral Program of Higher Education of China

  Award: 20121101110046
• BE
  Basic Energy Sciences