Defect-Tolerant Monolayer Transition Metal Dichalcogenides.

  title={Defect-Tolerant Monolayer Transition Metal Dichalcogenides.},
  author={Mohnish Pandey and Filip Anselm Rasmussen and Korina Kuhar and Thomas Olsen and Karsten Wedel Jacobsen and Kristian Sommer Thygesen},
  journal={Nano letters},
  volume={16 4},
Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with a lower tendency to form defect induced deep gap states are termed defect-tolerant. Here we provide a systematic first-principles investigation of defect tolerance in 29 monolayer transition metal dichalcogenides (TMDs) of interest for nanoscale optoelectronics. We find that the TMDs based on group VI and X metals… 

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