Theoretical Spectroscopy Characterization of Deep Electronic States of Defects in Silicon via Density Functional Theory with Hybrid Potentials

  • Simona AchilliEmail author
  • Nicola Manini
  • Giovanni Onida
  • Enrico Prati
Conference paper


Starting with an introductory overview of the relevant aspects that characterize single-electron transport via individual dopant atom in silicon, we briefly discuss the role of theoretical calculations at different levels of approximation, as supporting tool for the interpretation of the experiments. In particular we suggest to adopt Density Functional Theory with screened exchange hybrid potential as suitable formalism to achieve an accurate description of the local geometry and excited states electronic structure of dopant-related defects. We present the results obtained for the test case of a single vacancy in silicon considering the band structure as benchmark to appreciate the advantages of the method. A complete characterization of the dopant-related levels in the gap would require to evaluate the charge transition state levels. This calculation paves the way towards a systematic study of more complex defects within the same theoretical scheme, including systems of applicative interest.


ab initio DFT Hybrid potentials Single-electron transport Excited states Doped semiconductors 


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Copyright information

© Springer Nature Switzerland AG 2018

Authors and Affiliations

  • Simona Achilli
    • 1
    Email author
  • Nicola Manini
    • 1
  • Giovanni Onida
    • 1
  • Enrico Prati
    • 2
  1. 1.Dipartimento di Fisica “Aldo Pontremoli”Universitá degli Studi di MilanoMilanItaly
  2. 2.Istituto di Fotonica e NanotecnologieConsiglio Nazionale delle RicercheMilanItaly

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