The effect of the doping of silicon is studied with model clusters YSi4Xl2 and YSi34X36 for Y = Si, B, N, AI and P and pseudoatoms X which serve to saturate the structures. SINDO1 calculations are performed at the ROHF level. From the trend for the valence of the central atom Y for the cationic, neu
Doping of silicon clusters
✍ Scribed by Karl Jug; Matthias Krack; Hans-Jürgen Nolte
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 406 KB
- Volume
- 184
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The influence of doping with acceptor atoms boron and aluminum and donor atoms nitrogen and phosphorus on silicon clusters as a model for semiconductors is investigated by semiempirical calculations with the MO method SINDO 1. The series XSi.,, XSi16, XS& and XSi3, is compared for X =Si, B, Al, N, Pas the central atom on the restricted open-shell Hartree-Fock level. The trends in geometries, ionization potentials, binding energies per atom and average atomic valence numben are presented. From these results, it is concluded that the doping of free silicon clusters does not reflect doping in solid silicon. The chemical properties of these clusters are mainly determined by the dangling bonds at the surface, rather than by the central doping atom.
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