[16p-PB01-1~14] 12.2 Characterization and Materials Physics

[16p-PB01-3] Principle component analysis of disordered organic polymers using electronic-wavefunction-based descriptor

〇(B)Yuma Terachi¹, Takatoshi Fujita², Koji Hukushima³, Takeo Hoshi¹ (1.Tottori Univ., 2.QST, 3.Univ. Tokyo)

Keywords:informatics, electronic state calculation, structural disorder

We propose an search method for organic materials as the informatics incorporating structural disorder. As a descriptor, we use the participation ratio (spatial spread scale of the electronic wavefunction). As an example, the principal component analysis was performed on 16,000 poly-(phenylene-ethynylene) organic polymer chains with structural disorder. The result reveals a competitive situation between multiple structural factors contributing to electrical conductivity, which is consistent with experimental findings.