Regensburg 2025 – scientific programme
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O: Fachverband Oberflächenphysik
O 41: Heterogeneous Catalysis II
O 41.3: Talk
Tuesday, March 18, 2025, 14:30–14:45, H8
High-throughput photocatalytic screening of lead-free halide perovskites with bayesian optimization for surface photovoltage — •Astita Dubey1,2, Mahshid Ahmadi2, Vladimir Shvartsman1, Sergei Kalinin2, and Doru Lupascu1 — 1Institute for Materials Science and Center for Nanointegration Duisburg-Essen (CENIDE), University of Duisburg-Essen, Universitätsstr. 15, 45141 Essen, Germany — 2Institute for Advanced Materials and Manufacturing, Department of Materials Science and Engineering, The University of Tennessee Knoxville, Knoxville, TN 37996, USA
The development of lead-free, stable, and efficient catalysts for energy conversion necessitates rapid materials discovery. In this study, we employed Bayesian optimization (BO) to investigate a one-dimensional binary combinatorial library of zero-dimensional lead-free halide perovskites (A3Bi2I9 types) synthesized using a high-throughput automated pipetting robot. Structural analysis revealed hexagonal P6*/mmc symmetry throughout the library with pronounced variations in the lattice parameter c. Gaussian process-based BO identified the optimal composition featuring 49% cesium substitution, which demonstrated the best photocatalytic activity and stability attributed to the enhanced surface photovoltage and optimized anion vacancies. This composition achieved complete degradation of rhodamine B and methylene blue dyes within 15 and 20 minutes, respectively. The identified composition's stability, defect management and the most efficient photocatalytic activity among 96 compositions is promising for its further use in water splitting.
Keywords: lead-free; highthroughput automated; combinatorial library; zero-dimensional halide perovskites; photocatalysis