Development of a Pseudoatom-Based Fragmentation Approach for Charge Transport Simulations

The charge mobility is a key quantity for assessing the performance of organic semiconductors (OSCs). By investigating the charge transport mechanisms in these materials, their electronic properties can be better understood. Achieving this often necessitates the use of effective fragmentation schemes, particularly for complex molecular structures. Pseudoatoms offer a flexible alternative to traditional link atom fragmentation, which can be limited by the proximity of fragments. The pseudoatom approach enables more efficient fragmentation of molecules and broadens the range of applicable systems. In this thesis, a new pseudoatom fragmentation scheme was developed and tested for complex molecular systems such as 9,10-di(quinolin-6-yl)phenanthrene. The results show a good agreement between our approach and the well-known link atom approach.