Communications of the ACM
Supercomputer Predicts Optical, Thermal Properties of Complex Hybrid Materials
Materials scientists at Duke University used a supercomputer to predict the electrical and optical properties of semiconductors made from extended organic molecules sandwiched by inorganic structures.
Credit: pratt.duke.edu
Duke University researchers used a supercomputer to generate computational models predicting the electrical and optical characteristics of semiconductors fashioned from layered hybrid organic-inorganic perovskites (HOIPs).
The team employed Argonne National Laboratory's Theta system—currently rated the 21st fastest supercomputer in the world—to simulate electronic states within a layered HOIP first synthesized more than 10 years ago. They used the models to calculate these states and localize the valence and conduction bands of the HOIP's constituent materials.
This influenced the wavelengths and energies of light the HOIP absorbed and discharged, demonstrating that the researchers' computations and experimental observations match.
The team then modified the HOIP constituents, and is working to synthesize these variants to further confirm the theoretical models.
Said Duke's David Mitzi, "By using the same type of computation, we can now try to predict the properties of similar materials that do not yet exist."
From Duke University Pratt School of Engineering
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