First-principles engineering of charged defects for two-dimensional quantum technologies

  title={First-principles engineering of charged defects for two-dimensional quantum technologies},
  author={Feng Wu and G. Andrew and Ravishankar Sundararaman and Dario Rocca and Yuan Ping},
  journal={Physical Review Materials},
  • Feng Wu, G. Andrew, Y. Ping
  • Published 30 September 2017
  • Materials Science, Physics
  • Physical Review Materials
Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rational design of ideal defect centers, demanding reliable computation methods for quantitatively accurate prediction of defect properties. We present an accurate, parameter-free and efficient procedure to evaluate quasiparticle defect states and thermodynamic charge transition levels of defects in 2D materials… 

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