1. Physics-based material parameters extraction from perovskite experiments via Bayesian optimization
- Author
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Zhan, Hualin, Ahmad, Viqar, Mayon, Azul, Tabi, Grace, Bui, Anh Dinh, Li, Zhuofeng, Walter, Daniel, Nguyen, Hieu, Weber, Klaus, White, Thomas, and Catchpole, Kylie
- Subjects
Condensed Matter - Materials Science ,Computer Science - Computational Engineering, Finance, and Science ,Computer Science - Machine Learning - Abstract
The ability to extract material parameters of perovskite from quantitative experimental analysis is essential for rational design of photovoltaic and optoelectronic applications. However, the difficulty of this analysis increases significantly with the complexity of the theoretical model and the number of material parameters for perovskite. Here we use Bayesian optimization to develop an analysis platform that can extract up to 8 fundamental material parameters of an organometallic perovskite semiconductor from a transient photoluminescence experiment, based on a complex full physics model that includes drift-diffusion of carriers and dynamic defect occupation. An example study of thermal degradation reveals that the carrier mobility and trap-assisted recombination coefficient are reduced noticeably, while the defect energy level remains nearly unchanged. The reduced carrier mobility can dominate the overall effect on thermal degradation of perovskite solar cells by reducing the fill factor, despite the opposite effect of the reduced trap-assisted recombination coefficient on increasing the fill factor. In future, this platform can be conveniently applied to other experiments or to combinations of experiments, accelerating materials discovery and optimization of semiconductor materials for photovoltaics and other applications., Comment: The work is published in Energy & Environmental Science (DOI: 10.1039/D4EE00911H). This work is supported by the Australian Centre for Advanced Photovoltaics (ACAP) and received funding from the Australian Renewable Energy Agency (ARENA). H.Z. acknowledges the support of the ACAP Fellowship. H.Z. thanks Pawsey for providing the Nimbus Research Cloud Service
- Published
- 2024
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