- Researchers at the U.S. Department of Energy's (DOE) Argonne National Laboratory and the University of Chicago have developed PyRET, an open-source software tool to help scientists understand and predict energy transfer between tiny defects in solid materials.
- PyRET, short for Python package for Resonance Energy Transfer, links electron behavior near a defect with light's much larger-scale behavior in a device.
- Energy transfer between defects can be useful for optical memory that stores far more data in the same amount of space, or harmful by causing energy leaks near the defect researchers want to control.
- Software developer Swarnabha Chattaraj, an Argonne postdoctoral appointee, said PyRET can calculate defect-to-defect energy transfer rates from first principles rather than fitted experimental data or rough approximations.
- PyRET models one defect being excited and releasing energy as light that a nearby defect absorbs, combining electronic-structure information with quantum-level descriptions of how defects absorb or emit light.
- Defect behavior occurs on a scale of less than a nanometer, while light travels tens or hundreds of nanometers; PyRET connects the atom-scale behavior of defects with longer-range light movement needed for real device design.
- Using PyRET, researchers predicted that a photonic cavity can sharply increase or decrease defect energy-transfer rates; tuning the cavity mode changed the rate by nearly two orders of magnitude, potentially enabling read and write in future ultradense optical memory devices.
- PyRET is open-source software for the scientific community to use, test and improve; its development is outlined in the journal Physical Review Research, and Chattaraj said open access helps build community around the problem.
PyRET, short for Python package for Resonance Energy Transfer, addresses a fundamental challenge in materials science: linking electron behavior near defects with light behavior over larger distances. This tool allows researchers to calculate energy transfer rates from first principles, enhancing device design.1256789101112131415
"For many advanced devices, it is important to know how one defect interacts with another," said Swarnabha Chattaraj, an Argonne postdoctoral appointee. "PyRET gives us a way to calculate the energy transfer rates between defects from first principles—starting from the atomic structure of the material and the known laws of physics—rather than relying on fitted experimental data or rough approximations."
Using PyRET, Chattaraj and collaborators predicted how a photonic cavity can significantly alter energy transfer rates between defects, achieving changes by nearly two orders of magnitude. This control is crucial for operational functions in future ultradense optical memory devices.34
The software combines electronic structure information with a quantum-level description of light absorption and emission, bridging the gap between atom-scale defect behavior and light movement across larger distances. “If we want to design real devices, we have to understand both the atom-scale behavior of the defects and the longer-range movement of light,” Chattaraj emphasized.
PyRET is open-source, promoting community collaboration and improvement. “Open access helps build a community around the problem and is an important part of doing open science,” Chattaraj noted.
“PyRET, developed by researchers at the U.S. Department of Energy's Argonne National Laboratory and the University of Chicago, links electron behavior near defects with light behavior in devices. This software could enhance optical memory technologies by controlling energy transfer rates, potentially improving data storage capabilities.”
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