Molecular doping and subsurface dopant reactivation in Si nanowires

Álvaro Miranda-Durán, Xavier Cartoixà, Miguel Cruz Irisson, Riccardo Rurali

Research output: Contribution to journalArticleResearchpeer-review

37 Citations (Scopus)


Impurity doping in semiconductor nanowires, while increasingly well understood, is not yet controllable at a satisfactory degree. The large surface-to-volume area of these systems, however, suggests that adsorption of the appropriate molecular complexes on the wire sidewalls could be a viable alternative to conventional impurity doping. We perform first-principles electronic structure calculations to assess the possibility of n- and p-type doping of Si nanowires by exposure to NH3 and NO2. Besides providing a full rationalization of the experimental results recently obtained in mesoporous Si, our calculations show that while NH3 is a shallow donor, NO2 yields p-doping only when passive surface segregated B atoms are present. © 2010 American Chemical Society.
Original languageEnglish
Pages (from-to)3590-3595
JournalNano Letters
Publication statusPublished - 8 Sep 2010


  • DFT
  • Si nanowires
  • electronic structure
  • gas sensing
  • molecular doping
  • nanoelectronics


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