Prediction of electronic transport properties of amorphous organic semiconductors for organic light-emitting diodes using quantum chemical calculation

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.