Abstract
Abstract
Studies of the deep energy levels and nonradiative carrier capture induced by sulfur doping in silicon were initiated 60 years ago; however, the defect configurations, their deep energy levels, and the carrier capture cross sections are still not well understood. In this study, we focus on SSi substitution, and perform a first-principles study of its defect configurations and the deep energy levels using hybrid exchange-correlation functional. We discover a new distortive configuration for SSi
+ besides the previously obtained structure with higher symmetry. For both SSi
+ configurations, the deep transition levels
ε
(0/+) and
ε
(+/2+) are determined as 0.35 eV and 0.68 eV below the conduction band minimum, respectively. As a benchmark calculation, the hole-capture cross sections for neutral and +1 charged states are obtained based on the distortive structure. The cross section for SSi
+ agrees with the experiment, demonstrating the multi-phonon process for SSi
+ capturing a hole, whereas the cross section of SSi
0 is significantly lower than the experimental data because hole capture by SSi
0 is an Auger-type process. Our calculations provide a benchmark for the evaluation of the cross section of carrier capture in semiconductors using multi-phonon nonradiative recombination theory.
Subject
Surfaces, Coatings and Films,Acoustics and Ultrasonics,Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Cited by
5 articles.
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