[10p-Z25-1~17] 12.2 Characterization and Materials Physics

△ [10p-Z25-10] Temperature dependence simulation of charge transport in phthalocyanine derivatives

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

Keywords:Organic semiconductor, Marcus theory, Thermal expansion

The carrier mobility of C6PcH2 shows a negative temperature dependence, but the cause is not clarified. For this reason, the charge transport characteristics were calculated by performing charge transport simulations based on density functional theory focusing on thermal expansion. The hole mobility decreased with increasing distance due to thermal expansion, and the same result was obtained for electrons by considering the LUMO degeneracy. Therefore, it is considered that the thermal expansion is the main factor in the temperature change of both carrier mobilities.