The 81st JSAP Autumn Meeting, 2020

Presentation information

Oral presentation

12 Organic Molecules and Bioelectronics » 12.2 Characterization and Materials Physics

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

Thu. Sep 10, 2020 1:15 PM - 6:00 PM Z25

Yasuo Nakayama(Tokyo Univ. of Sci.), Hiroyuki Matui(Yamagata Univ.), Ken-ichi Nakayama(阪大)

3:45 PM - 4:00 PM

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

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.