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HL: Fachverband Halbleiterphysik
HL 39: Poster III
HL 39.12: Poster
Mittwoch, 19. März 2025, 15:00–18:00, P3
Electronic structure and energy landscape of BSiSii-related defects — Aaron Flötotto1, Wichard Beenken1, Kevin Lauer1,2, Stefan Krischok1, and •Erich Runge1 — 1Technische Universität Ilmenau, Institute for Physics, Ilmenau, Germany — 2CiS Forschungsinstitut für Mikrosensorik GmbH, Erfurt, Germany
Boron is an important dopant for silicon. Together with an adjacent interstitial Si atom, it forms the so-called BSi Sii defect, which has been proposed as a source of light-induced degradation (LID) in solar cells made from boron-doped Czochralski-grown silicon. Furthermore, the BSi Sii defect is an intermediate configuration in many models for boron diffusion in silicon.
In a recent comprehensive density-functional-theory-based study [1], we have calculated the energy landscape around the BSi Sii defect and related defects involving one B atom and one interstitial Si atom for different chemical potentials of electrons corresponding to neutral, positively, and negatively charged supercells. Among the found meta-stable defect configurations, we identify possible recombination centers based on the defect-dependent electronic density of states and the minimal energy paths between them. The resulting potential energy landscape is checked against empirical models for boron diffusion and LID.
[1] A. Flötotto et al., Phys. Rev. Mater. (accepted)
Keywords: Defects; Light-induced degradation; Solar cells; Electronic structure theory