Molecular spin-switch for effective electron-hole separation at hybrid interfaces for application in photocatalysis

2016 Fiscal Year Research-status Report

• Project/Area Number: 16K17946
• Research Institution: Kyushu University
• Principal Investigator: ステイコフ アレクサンダー 九州大学, カーボンニュートラル・エネルギー国際研究所, 准教授 (80613231)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Keywords: spin switch

Outline of Annual Research Achievements

During the first year of the project I completed the optimization of the KTaO3 reconstructed surface. By choosing the correct surface termination I could place the Cr-TPP molecule on the surface in a model containing 500 atoms using periodic DFT simulation. The calculations clearly showed that there is a spin switching (low spin to high spin) between Cr+3 and Cr+2.The calculations have shown that surface molecule interaction exists only for low spin state. Thus, by spin switching the molecule-surface interaction was turned off. The molecular spin switch will contribute significantly to the field of artificial photosynthesis as it will allow the photoexcited electrons to flow in one direction but will block the electron-hole recombination at the organic inorganic interface in the opposite direction.

Current Status of Research Progress

2: Research has progressed on the whole more than it was originally planned.

Reason

The spin switching mechanism was demonstrated theoretically.

Strategy for Future Research Activity

1. Write a manuscript and submit it to scientific journal.
2. Modify Cr-TPP in order to explore different ways to control molecular spin switch.