# Regensburg 2022 – wissenschaftliches Programm

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# KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

## KFM 21: Functional semiconductors for renewable energy solutions (joint session HL/KFM)

### KFM 21.3: Vortrag

### Mittwoch, 7. September 2022, 15:30–15:45, H36

**Energy landscape of the Boron and Indium single-atom defects in Silicon calculated by DFT** — •Aaron Flötotto, Wichard Beenken, and Erich Runge — Institut für Physik, Technische Universität Ilmenau, Weimarer Str. 32, 98693 Ilmenau, Germany

The III group elements Boron and Indium form not only substitutional defects, which are important as electron acceptors, but also interstitial defects. Different configurations are possible for a single impurity atom: (i) the impurity atom on an interstitional site, (ii) a substitutional impurity near a single interstitial Si atom, or (iii) the impurity and one Si atom form a pair of interstitials around an empty lattice point. We calculated within DFT the stable configurations of these defects for the Si:B and the Si:In system. We utilized the Nudged Elastic Band algorithm for finding minimal paths between these energetic minima in order to explore the energy landscape and to derive transition probabilities. The results are discussed with respect to the dynamical model suggested by K. Lauer et al. [1] for the explanation of PL-spectra of In-doped Si. [1] Lauer, K.; Möller, C.; Schulze, D. & Ahrens, C.; AIP Adv. 5 (2015) 017101