First-principles identification of deep energy levels of sulfur impurities in silicon and their carrier capture cross sections
| Autor: | Menglin Huang, Shanshan Wang, Lele Cai, Yu-Ning Wu, Shiyou Chen |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
Materials science
Acoustics and Ultrasonics Silicon business.industry chemistry.chemical_element Condensed Matter Physics Sulfur Surfaces Coatings and Films Electronic Optical and Magnetic Materials Identification (information) chemistry Impurity Optoelectronics business Carrier capture Energy (signal processing) |
| Zdroj: | Journal of Physics D: Applied Physics. 54:335103 |
| ISSN: | 1361-6463 0022-3727 |
| DOI: | 10.1088/1361-6463/abff7d |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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