Journal
NANO LETTERS
Volume 10, Issue 9, Pages 3590-3595Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl101894q
Keywords
Si nanowires; molecular doping; DFT; nanoelectronics; gas sensing; electronic structure
Categories
Funding
- Ministerio de Ciencia e Innovacion
- CONACYT
- [TEC2006-13731-C02-01]
- [TEC2009-06986]
- [FIS2009-12721-C04-03]
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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.
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