Abstract
The mechanism of the Staebler–Wronski effect is still in question. We assume that a defect precursor A is transformed into the actual, metastable defect B by excitation and subsequent electron trapping. Calculations on two large, distorted silicon clusters are presented which contain a bent and a pyramidal void, respectively, created by removal of four adjacent silicon atoms. A QM/QM embedding procedure is employed using a density functional (BP86) and a semiempirical method (AM1). Full geometry optimization results in novel and unprecedented structure information. Excitation energies and electron attachment energies are presented. These findings substantiate the new ideas regarding the nature of A and B.
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