Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

Hole-transporting materials (HTMs) play a pivotal role in the performance and stability of organic electronic devices by enabling efficient hole transport. This study employs a multiscale approach to explore the relationship between molecular morphology and charge transfer properties in four HTM molecules. By combining quantum mechanical calculations, molecular dynamics simulations, and kinetic Monte Carlo modeling, we analyze key structural features such as radial distribution functions, principal axis orientations, and non-covalent interactions. Our findings reveal that molecular size and substituent effects significantly influence non-covalent interactions and molecular alignments, thereby affecting charge transport pathways. Charge transfer rates and energetic disorder were modeled using the master equation, and mobilities were computed, showing satisfactory agreement with experimental data. This comprehensive analysis provides valuable insights into the design of HTMs for organic electronic devices, emphasizing the importance of molecular architecture in optimizing charge mobility and minimizing energy losses.