Berlin 2024 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 36: Poster III

HL 36.45: Poster

Mittwoch, 20. März 2024, 18:00–20:30, Poster E

Energy landscape around the BSiSii defect - a DFT Study — •Aaron Flötotto¹, Wichard J. D. Beenken¹, Kevin Lauer^{1, 2}, and Erich Runge¹ — ¹Technische Universität Ilmenau, Institut für Physik, Ilmenau, Germany — ²CiS Forschungsinstitut für Mikrosensorik GmbH, Erfurt, Germany

Boron is an important dopant of silicon. It often forms the so-called BSiSii defect, which has been suggested as a source of light-induced degradation (LiD) in solar cells made from boron-doped Czochralski-grown silicon [1]. In this study, we calculated the energy landscape around the BSiSii defect by first principle methods. This includes also configurations with only one interstitial B atom as well as a B–Si pair sharing a vacancy in the lattice. Between the meta-stable defect configurations we identified minimal energy paths utilizing the Nudged Elastic Band method. The resulting potential energy landscape is compared with previous models for boron diffusion and LiD. For the latter we identified possible recombination centers among the meta-stable defect configurations by their electronic DOS.

Keywords: Light induced degradation; Density functional theory; semiconductor defects; silicon