In:
Journal of Physics D: Applied Physics, IOP Publishing, Vol. 54, No. 33 ( 2021-08-19), p. 335103-
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 S Si 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 S Si + besides the previously obtained structure with higher symmetry. For both S Si + 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 S Si + agrees with the experiment, demonstrating the multi-phonon process for S Si + capturing a hole, whereas the cross section of S Si 0 is significantly lower than the experimental data because hole capture by S Si 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.
Type of Medium:
Online Resource
ISSN:
0022-3727
,
1361-6463
DOI:
10.1088/1361-6463/abff7d
Language:
Unknown
Publisher:
IOP Publishing
Publication Date:
2021
detail.hit.zdb_id:
209221-9
detail.hit.zdb_id:
1472948-9
Permalink