[13a-A405-1~11] 12.2 Characterization and Materials Physics

△ [13a-A405-9] Carrier transport simulation of tetrabenzotriazaporphyrin derivative by using DFT calculation

〇Masataka Fujisaki¹, Chika Nakano¹, Makoto Yoneya², Norimitsu Tohnai¹, Akihiko Fujii¹, Masanori Ozaki¹ (1.Osaka Univ., 2.AIST)

Keywords:carrier transport, Marcus theory, density functional theory (DFT)

The carrier mobility of C6TBTAPH₂ demonstrates the gradual enhancement with increasing the temperature, but the cause is not clarified. In this study, the charge transport properties depending on the relative rotation angle of the molecular plane between the dimer molecules were discussed by using the carrier transport simulations based on density functional theory. Consequently, the rotation angle of the molecular plane was the predominant factor to determine the electron and hole mobilities. Therefore, it is considered that the mobility improvement of C6TBTAPH₂ depending on the temperature could be explained by the change of the rotation angle of the molecular plane.