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| Journal Article | FZJ-2025-01185 |
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2024
Elsevier B.V.
Amsterdam
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Please use a persistent id in citations: doi:10.1016/j.joule.2023.12.010 doi:10.34734/FZJ-2025-01185
Abstract: For a fully sustainable future in photovoltaics (PVs), market-leading silicon technology must be complemented with emerging PV technologies for risk mitigation and coverage of all market needs. Although emerging PV technologies have shown impressive progress at the laboratory scale, a further acceleration of innovation is needed for a successful market entry. To achieve this goal, we propose a layout for a digital twin in PV material science. Digital twins are used to support real-time decisions about a physical asset in cases where evidence about the state of the asset is incomplete and indirect, for example, due to budgetary and time limitations. Here, we match this concept to the causal structure of PV material science, where molecular structure and process conditions control microstructure, and microstructure controls performance. Our proposed layout of a digital twin for PV materials will allow the use of fast automated characterization methods and fast surrogates describing the physics of the asset to identify decisive and yet unknown structural features conducive to the desired functionality. Due to the process of featurization, acceleration is achieved by redundancy rejection and not compromised by approximation. Most importantly, featurization allows interaction with human abstract thinking, exploiting and augmenting our knowledge.With the technology available today, simple digital twins could already accelerate optimization tasks and the estimation of underlying physics parameters. Once improved algorithms in optimization and fast scale-bridging simulations are available, digital twins will be able to capitalize on all experimental evidence across labs—and on human knowledge across disciplines. In conjunction with recent developments in deep learning, this will enable inverse molecular design, that is, finding molecules and associated process conditions to make currently opposing structural motifs act in concert for breakthrough innovations in PV materials.
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