Electronic States for Threefold- and Fivefold-Coordinated Si Atoms in Amorphous Si
- 1 October 1988
- journal article
- Published by IOP Publishing in Japanese Journal of Applied Physics
- Vol. 27 (10A), L1800
- https://doi.org/10.1143/jjap.27.l1800
Abstract
The defect-state wave functions for threefold-coordinated and fivefold-coordinated Si atoms were calculated for small clusters by using the transferable nonorthogonal tight-binding method. The results show that the largest Si 3s orbital density of the unpaired electron for one atom is larger for the cluster with a fivefold-coordinated Si atom than for the cluster with a threefold-coordinated Si atom. A comparison with the observed results suggests that the ESR signal with g=2.0055 observed in a-Si:H does not originate from fivefold-coordinated Si atoms but from threefold-coordinated ones.Keywords
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