Materials Structure Control Lab

AboutAbout the lab

Controlling structure to create new materials

The Materials Structure Control Lab studies the search for new materials and materials development aided by computational science, and the elucidation of new materials and their functions using quantum beams.
Based on the "Elements Strategy" concept, which aims to find substitutes for scarce elements, the lab conducts joint research with experimental groups inside and outside the university and with companies, targeting solar cells, rechargeable batteries, superconductors, and more.
The lab also works on using computational science on supercomputers to uncover the states of electrons and atoms in materials and theoretically predict new materials.
On the lab's website, the lab is introduced under the name "Iikubo-Shimada Lab."

ResearchResearch themes

The lab works on the search for new materials using computational science, the elucidation of new materials and their functions using quantum beams, and the observation of material microstructures with electron microscopes. Its research page introduces recent papers on perovskite solar cells, fluoride-ion batteries, and the microstructure of alloys.

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Designing Hole-Collecting Molecules for Solar Cells↗

The lab searches for molecules for the monolayers that collect holes in perovskite solar cells. By combining a prediction model trained on first-principles calculation data with a variational autoencoder and Bayesian optimization, it efficiently searched for new candidate molecules with matching energy levels.

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High-Pressure, High-Temperature Treatment of Lead-Free Perovskites↗

The lead-free perovskite MASnI3 is treated by applying pressure and heat simultaneously. Using synchrotron X-ray diffraction to examine structural changes, the lab confirmed that light absorption and electrical conductivity increased after treatment.

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Defluorination of Fluoride-Ion Battery Cathodes↗

The lab reproduced by simulation the process in which CuPb2F6, a cathode material for fluoride-ion batteries, loses fluorine during discharge. The results show that the faster the discharge and the higher the nucleation density, the finer the Cu particles become.

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Fine Concentration Modulation in Cu-Sn Alloys↗

As cathode materials for fluoride shuttle batteries, the lab attempted to produce microstructures of Cu-Sn alloys by rapid solidification. Fine concentration modulation formed in the η-Cu6Sn5 phase was observed with an electron microscope, and its mechanism is examined using first-principles calculations, computational phase diagrams, and aging experiments.

VoicesStudent voices

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