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Table 1 The calculation results for monolayer WSe2 with VSe, VSe-Se, VSe2, VW, VW2, VWSe3, and VWSe6 vacancies

From: Electronic and Magnetic Properties of Defected Monolayer WSe2 with Vacancies

  1H-WSe2 VSe VSe ‐ Se VSe2 VW VW2 VWSe3 VWSe6
dW ‐ W (Å) 3.31 3.08 2.79 3.07 3.33 3.32 3.37 2.73a/3.75b
Egap (eV) 1.54 1.18 1.15 1.02 0.18 0.19 c 0.76 0.1
Mtot ( μB) 0 0 0 0 0 2 0 6
Eform (eV) 2.66 4.7 5.39 5.35 9.43 8.85 16.55
  1. dW ‐ W the averaged W-W distances around the vacancy; Egap and Mtot the energy gaps and total magnetic moments, respectively; Eform the formation energy. The calculation results for the perfect 1H-WSe2 are also listed.
  2. a, bThe W-W distance between the neighboring W atoms at the corners and at the edges around the VWSe6, respectively
  3. cThe energy gap for the half-metal