| Budget Amount *help |
¥17,680,000 (Direct Cost: ¥13,600,000、Indirect Cost: ¥4,080,000)
Fiscal Year 2019: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2018: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2017: ¥7,540,000 (Direct Cost: ¥5,800,000、Indirect Cost: ¥1,740,000)
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| Outline of Final Research Achievements |
We have developed the first-principles electron transport calculation program SAKE to analyze electronic states and electron transport properties of organic materials, and clarified the intramolecular current and its structure dependence. In addition, by analyzing the effect of molecular orbital hybridization in the valence band of organic semiconductors, the hybridization effect of the highest occupied molecular orbital (HOMO) and the second HOMO is analytically derived, and a design guideline for higher mobility materials by the effect of the second HOMO was developed. Furthermore, the crystal structure was calculated from the chemical structural formula of the molecule, the electronic state calculation and the electron-phonon interaction analysis were performed, and the mobility of the organic crystal was predicted by the time-dependent wave packet diffusion method. We have successfully demonstrated high mobility organic semiconductor design based on carrier transport theory.
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