We focused on the hole transport layer in OLEDs as a representative case for predicting electronic properties. Amorphous structures of typical hole transport materials were constructed, and charge carrier mobility, valence-band density of states (DOS), and tail-state distributions were calculated using molecular mechanics, molecular dynamics, and quantum chemical methods (CAM-B3LYP/6-31G(d)). The calculated results show good agreement with experimental data, demonstrating the reliability of our approach. Furthermore, we estimated the effective valence-band DOS—a key parameter for OLED device simulations—to be in the range of (0.56–2.85) × 1018 cm-3. © 2025 SPIE. All rights reserved.

Solution-processed electrically programmable and erasable organic transistor memories with ambipolar charge trapping characteristics have been developed by the combination of ambipolar polymer semiconductors having diketopyrrolopyrrole (DPP) units. The addition of DPP polymer semiconductors with excellent hole transport property and a deep HOMO level can facilitate the storage of holes in the p-type OFET memory, which can be beneficial for developing NAND type organic memory circuits consisting of memory devices connected in series. © 2025 International Society of Functional Thin Film Materials Devices (FTFMD).