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A team of scientists led by the Paul Drude Institute for Solid State Electronics (PDI) in Berlin has cracked open the “black box” of precursor chemistry, revealing—for the first time—the hidden reaction pathways of a key compound used in the growth of complex oxides. Their predictive framework shifts synthesis from trial and error to a controllable, transparent process, paving the way for faster, more precise, and cost-effective manufacturing of advanced thin films.
Berlin, 1 October 2025 – Metal-organic (MO) precursors are the chemical building blocks at the heart of atomically precise complex oxide materials. Yet in vapor-phase deposition techniques like MOCVD, ALD, and hybrid-MBE, they have long been treated as a “black box”—their reactions poorly understood and often dismissed as “just another knob to tweak.”
A new study, recently accepted for publication in npj Computational Materials, changes that. By combining computationally intensive quantum mechanics with the efficiency of ReaxFF, and metadynamics, researchers mapped the complete reaction landscape of titanium isopropoxide (TTIP), a common precursor for complex oxide growth. The team revealed hidden steps, potential roadblocks, and byproduct pathways, transforming MO precursor chemistry into a more predictable and controllable process.
“Metal-organic precursors are the workhorses of complex oxide growth,” said lead author Nadire Nayir, head of PDI’s Computational Materials Science group. “Understanding their reaction pathways allows precise element incorporation, lowers evaporation temperatures, and improves control over material composition and stoichiometry. Yet the real challenge”, she explained, “lies in the reactions’ complexity. Molecules branch into multiple paths—some yield useful products, others end in metastable byproducts or dead-ends. These can slow or even trap the process. For decades, chemists struggled to predict which pathways would succeed.”
Nayir underscored the dedication of the team’s talented and self-driven PhD students—Benazir Yalcin Fazlioglu (co-advised by Roman Engel-Herbert and Adri van Duin) and Cem Sanga (advised by Nayir)—for tackling this challenge. The team efforts led to the development of a multiphysics framework that – unlike previous models – bridges thermodynamic driving forces and kinetic constraints, enabling reliable predictions in complex systems beyond the reach of equilibrium models. “This strategy lets us understand and eventually control reactions that were previously opaque,” Nayir said. “As Harald Schäfer noted 50 years ago, ‘without knowledge of reaction pathways, one cannot control or exploit them.’ Now, we can anticipate reaction outcomes and refine our models in real time.”
Collaboration was key: simulations were led at PDI with contributions from Penn State and Istanbul Technical University. “One of the most exciting parts of this project was the constant dialogue with experimentalists, which was vital in shaping and refining our model” she added, crediting Roman Engel-Herbert, PDI’s director and leading the h-MBE experimental efforts, for his invaluable discussions and guidance.
Engel-Herbert emphasized the impact of this collaboration: “Before this work, the process was somewhat of a black box. Working closely with the simulation team allowed us to think about our experiments differently. Now, we can see the reaction landscape, including metastable intermediates and dead-end pathways, which helps us design smarter synthesis strategies.” He continued “This project highlights the power of dialogue between theory and experiment, enabling us to see problems through each other’s eyes.”
The project also nurtured young talent. Through PDI’s outreach efforts, Physics undergraduate Irem Erpay from Istanbul Technical University made meaningful contributions to the research, showing that high-impact science isn’t limited to PhD-level work.
By opening the black box of precursor chemistry, the team is laying the groundwork for more efficient, predictable, and scalable nanomaterials manufacturing. “This is just the tip of the iceberg,” Nayir said. “Our ultimate goal is to move from trial-and-error chemistry to predictive synthesis—faster material development, less waste, and precise atomic control—a major step toward efficient and reliable thin-film manufacturing.”
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About PDI
The Paul-Drude-Institut für Festkörperelektronik (PDI), located in Berlin, Germany, is a leading research institute specializing in both fundamental and applied research at the intersection of materials science, condensed matter physics, and device engineering. With a particular focus on low-dimensional semiconductor structures, PDI's mission is to inspire and demonstrate new functionalities for future technologies. The institute is part of the Forschungsverbund Berlin and a member of the Leibniz Association.
www.pdi-berlin.de
Assoc. Prof. Nadire Nayir, Group Lead Computation Thin Films
Paul-Drude-Institut für Festkörperelektronik (PDI)
nayir@pdi-berlin.de
+49 30 20377 243
Title: Multi-physics Predictive Framework for Thermolysis of Titanium(IV)-Isopropoxide
Authors: Benazir Fazlioglu-Yalcin, Cem Sanga, Irem Erpay, Dundar Yılmaz, Adri CT van Duin, Roman Engel-Herbert, Nadire Nayir
Source: npj Comput Mater 11, 296 (2025)
DOI: 10.1038/s41524-025-01782-4
https://www.pdi-berlin.de/news-events/latest-news/from-guesswork-to-predictive-c...
From Guesswork to Predictive Control: Decoding Metal-Organic Precursor Chemistry
Quelle: PDI
Copyright: PDI / npj Comput. Mater.
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