Berlin, 11 December 2025 —The Paul Drude Institute for Solid State Electronics (PDI) is pleased to announce its participation in a newly funded project titled “Atoms-to-Device Closed-Loop Predictive Design of Electro-Optic Materials for Quantum Photonic Circuits.”

The project is supported within the Designing Materials to Revolutionize and Engineer our Future (DMREF) program of the U.S. National Science Foundation (NSF) through a joint NSF–DFG partnership that promotes collaborative materials research between institutions in Germany and the United States. It is one of 25 DMREF awards issued in 2025—an initiative that brings together 104 researchers across 44 universities, 25 U.S. states, and multiple international partners, including the Deutsche Physikalische Gesellschaft (DPG).

DMREF originated from the Materials Genome Initiative (MGI), which aims to predict intrinsic material properties at the atomic scale and to rapidly translate new scientific insights into advanced technologies—accelerating the path from fundamental discovery to practical application. Over the past two decades, this integrated, interdisciplinary approach combining theory, computation, and experiment has proven highly successful in enabling rapid materials innovation.
However, translating material breakthroughs into technological solutions and industrial applications is often hindered by the so-called “mesoscale cliff.” Device performance is not determined solely by atomic-scale properties, but also by phenomena emerging at intermediate, mesoscale dimensions—ranging from tens of nanometers to a few micrometers—that are rarely incorporated into predictive design frameworks. Bridging this critical gap remains one of the key challenges for next-generation materials research.

The project addresses this challenge by developing a fundamental knowledge base for deploying the next generation of cryogenic electro-optic materials epitaxially integrated on silicon for chip-scale quantum integrated circuits. Among the most promising candidates are complex oxides, yet limited understanding of their mesoscale properties continues to slow progress. This knowledge gap has constrained efforts to deliver the high-performance materials that emerging quantum computing industries urgently need to realize photon-based quantum hardware and ensure technological sovereignty in this domain.

The research team, led by Professor Venkatraman Gopalan (Pennsylvania State University, USA), will bridge this mesoscale cliff using a comprehensive Atoms-to-Devices (A2D) predictive design framework grounded in the Materials Genome approach. The project is structured around three interlocking thrusts:

• Density Functional Theory (DFT)-informed Thermodynamic Theory of Electro-Optics,
• Thermodynamics-integrated Phase-Field Simulations, and
• Phase-Field-integrated Electrodynamics Simulation packages to design a digital twin of physical modulator devices and their performance.

Experimental testing and validation are built into each thrust, encompassing crystal and thin-film synthesis, silicon integration, and structural and functional characterization from the atomic to the device scale.

The international team brings together complementary expertise: Profs. Venkatraman Gopalan and Long-Qing Chen (Pennsylvania State University, USA), Prof. Dibakar Datta (New Jersey Institute of Technology, USA), and Prof. Roman Engel-Herbert (PDI, Germany) contribute theoretical and computational methods for electro-optics, phase-field and electromagnetic simulations, high-throughput thermodynamics, first-principles calculations, and AI/ML approaches. These are combined with state-of-the-art thin-film synthesis, materials characterization, and prototype device fabrication to create an experimentally validated digital twin spanning all relevant length scales.

The electro-optic (EO) effect—the change in a material’s refractive index under an applied electric field—forms the foundation of modern optical communication technologies. Electro-optic modulators not only underpin today’s internet infrastructure but also represent key building blocks for emerging quantum photonic computing, optical interconnects for high-performance computing, and photonic neural networks. Future EO materials and devices must operate at high frequencies (5–100 GHz), with ultra-low energy consumption (<1 pJ/bit), cryogenic temperatures (10–20 mK), low optical loss, and direct epitaxial integration on silicon. Achieving EO coefficients exceeding 1000 pm/V—over 30 times the current industry standard—is critical to this vision.

By bridging the gap between atomic-scale design and device-level performance, the project aims to establish guiding principles for the discovery and engineering of next-generation quantum, nanoelectronic, and photonic materials. PDI’s participation strengthens its international collaborations and underscores the institute’s unique expertise in synthesizing and integrating structurally and chemically dissimilar materials with atomic precision. The project also marks yet another step toward a digitally augmented materials innovation process at PDI, integrating its world-class epitaxy capabilities with data-driven predictive design.

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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.
www.pdi-berlin.de