Regensburg 2025 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 1: Perovskite and Photovoltaics I (joint session HL/KFM)
HL 1.12: Vortrag
Montag, 17. März 2025, 12:30–12:45, H13
Density functional theory study of hydrogen passivation mechanisms in defective silicon — •Hania Azzam1, Tobias Binninger1, and Michael Eikerling1,2 — 1Theory and Computation of Energy Materials (IET-3), Institute of Energy Technologies, Forschungszentrum Jülich GmbH, 52425 Jülich, Germany — 2Chair of Theory and Computation of Energy Materials, Faculty of Georesources and Materials Engineering, RWTH Aachen University, 52062 Aachen, Germany
Silicon heterojunction (SHJ) solar cells offer high-effeciency energy conversion, with reported efficiencies up to 27%. Their performance and durability depend on effective passivation of dangling bonds at the amorphous/crystalline silicon interface, where electron-hole recombination reduces efficiency. Hydrogen atoms play a crucial role in passivating those dangling bonds, minimizing recombination loses. Recent experimental studies by IMD-3 at Forschugnszentrum Jülich showed performance improvements after light soaking, a process where solar cells are exposed to intensive light at elevated temperatures. It is hypothesized that light soaking activates hydrogen migration toward defect sites. This theoretical study explores hydrogen passivation mechanisms in defective silicon for SHJ solar cells. Using Density Functional Theory (DFT), we analyze how silicon vacancies alter the electronic structure of Si-H systems, introducing localized defect states within the band gap and shifts in Fermi level, and subsequently investigate the changes induced by hydrogen passivation. These insights contribute to understanding the beneficial effects of light soaking on SHJ solar cells.
Keywords: Density Functional Theory; Electronic Structure; Hydrogen Passivation; Silicon Photovoltaics