The 32nd International Display Workshops (IDW '25)
Dec 2 - Dec 5, 2025International Convention Center Hiroshima
The 32nd International Display Workshops (IDW '25)
Dec 2 - Dec 5, 2025International Convention Center Hiroshima
[AMD3/FMC5-3(Invited)]Prediction of Electronic Properties in Amorphous Organic Semiconductors
*Hiroyoshi Naito1,2, Toshio Asada1(1. Osaka Metropolitan University (Japan), 2. Ritsumeikan University (Japan))
Keywords:
amorphous organic semiconductors,prediction of electronic properties,quantum chemical simulation
Amorphous structures of hole-transporting materials were generated via molecular dynamics simulations, and site-specific orbital energies were obtained using quantum chemical calculations. From these data, hole mobility, valence band density of states, trap state distribution near the band edge, and effective density of states were calculated. Agreement with experiments confirms reliable electronic property prediction.