Stacking change in MoS2 bilayers induced by interstitial Mo impurities

  title={Stacking change in MoS2 bilayers induced by interstitial Mo impurities},
  author={Natalia Cort{\'e}s and Luis Rosales and Pedro A. Orellana and Andr{\'e}s Ayuela and Jhon W. Gonz{\'a}lez},
  journal={Scientific Reports},
We use a theoretical approach to reveal the electronic and structural properties of molybdenum impurities between MoS2 bilayers. We find that interstitial Mo impurities are able to reverse the well-known stability order of the pristine bilayer, because the most stable form of stacking changes from AA’ (undoped) into AB’ (doped). The occurrence of Mo impurities in different positions shows their split electronic levels in the energy gap, following octahedral and tetrahedral crystal fields. The… 
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